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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Carbon Nanotubes in Water: MD Simulations of Internal and External Flow, Self Organization

We have developed computational tools, based on particle codes, for molecular dynamics (MD) simulation of carbon nanotubes (CNT) in aqueous environments. The interaction of CNTs with water is envisioned as a prototype for the design of engineering nano-devices, such as artificial sterocillia and molecular biosensors. Large scale simulations involving thousands of water molecules are possible due to our efficient parallel MD code that takes long range electrostatic interactions into account. Since CNTs can be considered as rolled up sheets of graphite, we expect the CNT-water interaction to be similar to the interaction of graphite with water. However, there are fundamental differences between considering graphite and CNTs, since the curvature of CNTs affects their chemical activity and also since capillary effects play an important role for both dynamic and static behaviour of materials inside CNTs. In recent studies Gordillo and Marti described the hydrogen bond structure as well as time dependent properties of water confined in CNTs. We are presenting results from the development of force fields describing the interaction of CNTs and water based on ab-initio quantum mechanical calculations. Furthermore, our results include both water flows external to CNTs and the behaviour of water nanodroplets inside heated CNTs. In the first case (external flows) the hydrophobic behaviour of CNTs is quantified and we analyze structural properties of water in the vicinity of CNTs with diagnostics such as hydrogen bond distribution, water dipole orientation and radial distribution functions. The presence of water leads to attractive forces between CNTs as a result of their hydrophobicity. Through extensive simulations we quantify these attractive forces in terms of the number and separation of the CNT. Results of our simulations involving arrays of CNTs indicate that these exhibit a hydrophobic behaviour that leads to self-organising structures capable of trapping water clusters. In the second case (internal flows) we study the behaviour of water droplets confined inside CNTs. Constant temperature simulations allow us to capture structural properties such as the contact angles and density profiles of the equilibrated drops. By heating and subsequently cooling of the CNT, we are able to measure the evaporation and the condensation rate of the entrapped water.

Jaffe, Richard L.↗
DOE OSTI2015

Single impacts of keV fullerene ions on free standing graphene: Emission of ions and electrons from confined volume

We present the first data from individual C{sub 60} impacting one to four layer graphene at 25 and 50 keV. Negative secondary ions and electrons emitted in transmission were recorded separately from each impact. The yields for C{sub n}{sup −} clusters are above 10% for n ≤ 4, they oscillate with electron affinities and decrease exponentially with n. The result can be explained with the aid of MD simulation as a post-collision process where sufficient vibrational energy is accumulated around the rim of the impact hole for sputtering of carbon clusters. The ionization probability can be estimated by comparing experimental yields of C{sub n}{sup −} with those of C{sub n}{sup 0} from MD simulation, where it increases exponentially with n. The ionization probability can be approximated with ejecta from a thermally excited (3700 K) rim damped by cluster fragmentation and electron detachment. The experimental electron probability distributions are Poisson-like. On average, three electrons of thermal energies are emitted per impact. The thermal excitation model invoked for C{sub n}{sup −} emission can also explain the emission of electrons. The interaction of C{sub 60} with graphene is fundamentally different from impacts on 3D targets. A key characteristic is the high degree of ionization of the ejecta.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Two-tooth bosonic quantum comb for temporal-correlation sensing

We introduce a two-tooth bosonic quantum comb that captures the sequential interactions between a thermal absorber and a long-lived coherent probe. The comb provides a causal, multi-time description of coherence transport, tracking how the probe records both instantaneous fluctuations and their temporal correlations. Using a process-tensor formulation, we derive closed form expressions showing that interference between the two interaction windows generates a non-monotonic memory response that reflects a fundamental competition between the absorbers thermal population and its dynamical correlations. By sweeping the temporal separation between the interaction windows, the probe directly samples the absorbers population correlator, enabling bosonic noise spectroscopy that discriminates Markovian temperature noise from slow or spectrally structured fluctuations. The approach is readily compatible with circuit-QED platforms and offers a general method for probing fluctuating bosonic environments.

Zhu, Shaojiang [Fermilab]↗
DOE OSTI2023

More is definitely different: the zebrafish as witness: Comment on ”Structure and function in artificial, zebrafish and human neural networks” by Peng Ji et al.

We report half a century ago, in his foundation paper More is different, Anderson stated the relevance of including multiple scales of interaction, instead of trying to reduce everything to fundamental principles. By doing so, one may witness phenomena that were not expected by looking at each individual components separately. This idea finds indeed numerous realizations such as the synchronization phenomenon, where a multitude of dynamical systems suddenly start to behave coherently together, or the spreading of diseases over entire populations, to name only two examples. But if one would have to give a single example of a system where the multiplicity of interaction scales is of utmost importance, it would probably be the brain. In their review, Ji et al. give a comprehensive overview of the multiple scales of science required in the investigation of structural and functional brain networks, as well as their interplay.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Ferromagnetic superexchange in insulating Cr 2 MoO 6 by controlling orbital hybridization

We report the magnetic and electronic structures of the newly synthesized inverse-trirutile compound Cr 2 MoO 6 . Despite the same crystal symmetry and similar bond-lengths and bond-angles to Cr 2 TeO 6 , Cr 2 MoO 6 possesses a magnetic structure of the Cr 2 MoO 6 type, different from that seen in Cr 2 TeO 6 . Ab-initio electronic structure calculations show that the sign and strength of the Cr-O-Cr exchange coupling is strongly influenced by the hybridization between Mo 4d and O 2p orbitals. This result further substantiates our recently proposed mechanism for tuning the exchange interaction between two magnetic atoms by modifying the electronic states of the non-magnetic atoms in the exchange path through orbital hybridization. This approach is fundamentally different from the conventional methods of controlling the exchange interaction by either carrier injection or through structural distortions.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Turbulent Flame Processes Via Diffusion Flame-Vortex Ring Interactions

Flame-vortex interactions are canonical configurations that can be used to study the underlying processes occurring in turbulent reacting flows. This configuration contains many of the fundamental aspects of the coupling between fluid dynamics and combustion that could be investigated with more controllable conditions than are possible under direct investigations of turbulent flames. Diffusion flame-vortex ring interaction contains many of the fundamental elements of flow, transport, combustion, and soot processes found in turbulent diffusion flames. Some of these elements include concentrated vorticity, entrainment and mixing, strain and nonequilibrium phenomena, diffusion and differential diffusion, partial premixing and diluent effects, soot formation and oxidation, and heat release effects. Such simplified flowfield allows the complex processes to be examined more closely and yet preserving the physical processes present in turbulent reacting flows. Furthermore, experimental results from the study of flame-vortex interactions are useful for the validation of numerical simulations and more importantly to deepen our understanding of the fundamental processes present in reacting flows. Experimental and numerical results obtained under microgravity conditions of the diffusion flame-vortex ring interaction are summarized in this paper. Results are obtained using techniques that include Flame Luminosity Imaging (FLI), Laser Soot-Mie Scattering (LSMS), Computational Fluid Dynamics and Combustion (CFDC), and Diode Laser Spectroscopy/Iterative Temperature with Assumed Chemistry (DLS/ITAC).

Dahm, Werner J. A.↗
DOE OSTI2023

High-Throughput Automated Exploration of Phase Growth Behaviors in Quasi-2D Formamidinium Metal Halide Perovskites

Quasi-2D metal halide perovskites (MHPs) are an emerging material platform for sustainable functional optoelectronics, but the uncontrollable, broad phase distribution remains a critical challenge for applications. Nevertheless, the basic principles for controlling phases in quasi-2D MHPs remain poorly understood, due to the rapid crystallization kinetics during the conventional thin-film fabrication process. In this work, a high-throughput automated synthesis-characterization-analysis workflow is implemented to accelerate material exploration in formamidinium (FA)-based quasi-2D MHP compositional space, revealing the early-stage phase growth behaviors fundamentally determining the phase distributions. Upon comprehensive exploration with varying synthesis conditions including 2D:3D composition ratios, antisolvent injection rates, and temperatures in an automated synthesis-characterization platform, it is observed that the prominent n = 2 2D phase restricts the growth kinetics of 3D-like phases—α-FAPbI 3 MHPs with spacer-coordinated surface—across the MHP compositions. Thermal annealing is a critical step for proper phase growth, although it can lead to the emergence of unwanted local PbI 2 crystallites. Additionally, fundamental insights into the precursor chemistry associated with spacer-solvent interaction determining the quasi-2D MHP morphologies and microstructures are demonstrated. The high-throughput study provides comprehensive insights into the fundamental principles in quasi-2D MHP phase control, enabling new control of the functionalities in complex materials systems for sustainable device applications.

2D perovskites↗
NASA NTRS2000

Screech Noise Generation From Supersonic Underexpanded Jets Investigated

Many supersonic military aircraft and some of the modern civilian aircraft (such as the Boeing 777) produce shock-associated noise. This noise is generated from the jet engine plume when the engine nozzle is operated beyond the subsonic operation limit to gain additional thrust. At these underexpanded conditions, a series of shock waves appear in the plume. The turbulent vortices present in the jet interact with the shock waves and produce the additional shock-associated noise. Screech belongs to this noise category, where sound is generated in single or multiple pure tones. The high dynamic load associated with screech can damage the tailplane. One purpose of this study at the NASA Glenn Research Center at Lewis Field was to provide an accurate data base for validating various computational fluid dynamics (CFD) codes. These codes will be used to predict the frequency and amplitude of screech tones. A second purpose was to advance the fundamental physical understanding of how shock-turbulence interactions generate sound. Previously, experiments on shock-turbulence interaction were impossible to perform because no suitable technique was available. As one part of this program, an optical Rayleigh-scattering measurement technique was devised to overcome this difficulty.

Panda, Jayanta↗
DOE OSTI2017

Toward a systematic exploration of nano-bio interactions

Many studies of nanomaterials make non-systematic alterations of nanoparticle physicochemical properties. Given the immense size of the property space for nanomaterials, such approaches are not very useful in elucidating fundamental relationships between inherent physicochemical properties of these materials and their interactions with, and effects on, biological systems. Data driven artificial intelligence methods such as machine learning algorithms have proven highly effective in generating models with good predictivity and some degree of interpretability. They can provide a viable method of reducing or eliminating animal testing. However, careful experimental design with the modelling of the results in mind is a proven and efficient way of exploring large materials spaces. This approach, coupled with high speed automated experimental synthesis and characterization technologies now appearing, is the fastest route to developing models that regulatory bodies may find useful. We advocate greatly increased focus on systematic modification of physicochemical properties of nanoparticles combined with comprehensive biological evaluation and computational analysis. This is essential to obtain better mechanistic understanding of nano-bio interactions, and to derive quantitatively predictive and robust models for the properties of nanomaterials that have useful domains of applicability. - Highlights: • Nanomaterials studies make non-systematic alterations to nanoparticle properties. • Vast nanomaterials property spaces require systematic studies of nano-bio interactions. • Experimental design and modelling are efficient ways of exploring materials spaces. • We advocate systematic modification and computational analysis to probe nano-bio interactions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Experimental assessment of fuel-cladding interactions

A range of fuel concepts designed to better tolerate accident scenarios and reactor transients are currently undergoing fundamental development at national laboratories as well as university and industrial partners. Pellet-clad mechanical and chemical interaction can be expected to affect fuel failure rates experienced during steady state operation, as well as dramatically impact the response of the fuel form under loss of coolant and other accident scenarios. The importance of this aspect of fuel design prompted research initiated by AFC in FY14 to begin exploratory efforts to characterize this phenomenon for candidate fuelcladding systems of immediate interest. Continued efforts in FY15 and FY17 aimed to better understand and simulate initial pellet-clad interaction with little-to-no pressure on the pellet-clad interface. Reported here are the results from 1000 h heat treatments at 400, 500, and 600°C of diffusion couples pairing UN with a FeCrAl alloy, SiC, and Zr-based cladding candidate sealed in evacuated quartz ampoules. No gross reactions were observed, though trace elemental contaminants were identified.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Search for Feebly Interacting Particles

At the dawn of a new decade, particle physics faces the challenge of explaining the mystery of dark matter, the origin of matter over antimatter in the Universe, the apparent fine-tuning of the electroweak scale, and many other aspects of fundamental physics. Perhaps the most striking frontier to emerge in the search for answers involves New Physics at mass scales comparable to that of familiar matter—below the GeV scale but with very feeble interaction strength. New theoretical ideas to address dark matter and other fundamental questions predict such feebly interacting particles (FIPs) at these scales, and existing data may even provide hints of this possibility. Emboldened by the lessons of the LHC, a vibrant experimental program to discover such physics is underway, guided by a systematic theoretical approach that is firmly grounded in the underlying principles of the Standard Model. We give an overview of these efforts, their motivations, and the decadal goals that animate the community involved in the search for FIPs, and we focus in particular on accelerator-based experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Laser-material interaction during atom probe tomography of oxides with embedded metal nanoparticles

Here, oxide-supported metal nano-particles are of great interest in catalysis but also in the development of new large-spectrum-absorption materials. The design of such nano materials requires three-dimensional characterization with a high spatial resolution and elemental selectivity. The laser assisted Atom Probe Tomography (La-APT) presents both these capacities if an accurate understanding of laser-material interaction is developed. In this paper, we focus on the fundamental physics of field evaporation as a function of sample geometry, laser power, and DC electric field for Au nanoparticles embedded in MgO. By understanding the laser-material interaction through experiments and a theoretical model of heat diffusion inside the sample after the interaction with laser pulse, we point out the physical origin of the noise and determine the conditions to reduce it by more than one order of magnitude, improving the sensitivity of the La-APT for metal-dielectric composites.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Surface-Templated Assembly of Molecular Methanol on the Thin Film “29” Cu(111) Surface Oxide

Identifying and characterizing the atomic-scale interaction of methanol with oxidized Cu surfaces is of fundamental relevance to industrial reactions, such as methanol steam reforming and methanol synthesis. Here, we investigate the adsorption of methanol on the well-defined “29” Cu oxide surface, using a combination of experimental and theoretical techniques, and elucidate the atomic-scale interactions that lead to a unique spatial ordering of methanol on the oxide thin film. We determine that the methanol chain structures form first due to epitaxy with the underlying “29” oxide surface. Specifically, the geometry of the “29” oxide is such that there are spatially adjacent O δ – sites, in the form of O adatoms, and Cu δ+ species, within the Cu 2 O-like rings, which allow for methanol to simultaneously bond to the surface via an O methanol –Cu δ+ dative bond and an OH methanol –O δ – hydrogen bond. The methanol–oxide bond strength outweighs the strength of methanol–methanol hydrogen bonds on the “29” Cu oxide, unlike methanol assembly on bare coinage metal surfaces on which hydrogen bonding between adjacent molecules leads to ordered arrays. Weak, long-range interactions lead to the formation of chains of only even numbers of methanol molecules. Together, this work reveals that, unlike that on metal surfaces, the corrugation of the oxide surface drives methanol adsorption to preferred binding sites, preventing intermolecular hydrogen bonding and dictating the adsorption geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

DFT study of Fe-Ni core-shell nanoparticles: Stability, catalytic activity, and interaction with carbon atom for single-walled carbon nanotube growth

Metal catalysts play an important role in the nucleation and growth of single-walled carbon nanotubes (SWCNTs). It is essential for probing the nucleation and growth mechanism of SWCNTs to fundamentally understand the properties of the metal catalysts and their interaction with carbon species. In this study, we systematically studied the stability of 13- and 55-atom Fe and Fe-Ni core-shell particles as well as these particles interaction with the carbon atoms using the density functional theory calculations. Icosahedral 13- and 55-atom Fe-Ni core-shell bimetallic particles have higher stability than the corresponding monometallic Fe and Ni particles. Opposite charge transfer (or distribution) in these particles leads to the Fe surface-shell displays a positive charge, while the Ni surface-shell exhibits a negative charge. The opposite charge transfer would induce different chemical activities. Compared with the monometallic Fe and Ni particles, the core-shell bimetallic particles have weaker interaction with C atoms. More importantly, C atoms only prefer staying on the surface of the bimetallic particles. In contrast, C atoms prefer locating into the subsurface of the monometallic particles, which is more likely to form stable metal carbides. The difference of the mono- and bimetallic particles on this issue may result in different nucleation and growth mechanism of SWCNTs. Our findings provide useful insights for the design of bimetallic catalysts and a better understanding nucleation and growth mechanism of SWCNTs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

A survey of leeside flow and heat transfer on delta planform configurations

The dominant feature of hypersonic leeside flow fields is the presence of coiled vortices which are generated as the leeside boundary layer responds to the inviscid flow field. Depending on geometric and stream parameters, the vortices can be completely maintained within the boundary layer or can lie outside which is the more familiar case of rolled-up vortices associated with separated flow. Three main areas are covered: (1) fundamental leeside flow phenomena associated with inviscid flows, separation and vortex phenomena involving viscid-inviscid interactions on sharp-edged delta wings and cones; (2) the application of these fundamental concepts to delta-wing bodies such as the space shuttle; and (3) the opportunity and a proposed approach to use early shuttle orbiter entry flights to obtain leeside data.

Dunavant, J. C.↗
DOE OSTI2025

Effect of calcite filler on carbonation behavior in a synthesized C‐S‐H binder

Widespread implementation of portland limestone cements (PLC) in industry has raised new questions about their carbonation resistance due to higher initial limestone content than ordinary portland cement. While carbonation of portland cement and each of its hydrate phases has been studied at a fundamental level, the integral role of how limestone fillers interact chemically or physically during carbonation necessitates further study. In this study, a C-S-H binder comprised of a highly reactive zeolite pozzolan and lime was used to evaluate the effect of varying calcite additions on carbonation behavior at a microstructural level. Fundamental insight into hydration kinetics and carbonation mechanisms of hydraulic binders was obtained via analysis of the C-S-H and calcite microstructure. X-ray microcomputed tomography (X-ray CT) was used to quantify microstructural changes, and the results showed a decrease in shrinkage for increased calcite dosages, with a ∼50% reduction observed for a 45% wt. calcite replacement level. Crystallographic and thermal analyses measured compositional changes in the binder and confirmed that shrinkage was related to the decalcification of C-S-H. Furthermore, the addition of calcite to the C-S-H binder effectively reduced the liquid-to-solid ratio, porosity, and amount of C-S-H present in these binders. Ultimately, these results help elucidate how the carbonation risks of PLC can be mitigated by proportioning the mixture water only to the reactive component of the binder.

C-S-H↗
DOE OSTI2023

Pattern of global spin alignment of ϕ and K*0 mesons in heavy-ion collisions

The strong force, as one of the four fundamental forces at work in the universe, governs interactions of quarks and gluons, and binds together the atomic nucleus. Notwithstanding decades of progress since Yukawa first developed a description of the force between nucleons in terms of meson exchange 1 , a full understanding of the strong interaction remains a major challenge in modern science. One remaining difficulty arises from the non-perturbative nature of the strong force, which leads to the phenomenon of quark confinement at distance scales on the order of the size of the proton. Here we show that in relativistic heavy-ion collisions, where quarks and gluons are set free over an extended volume, two species of produced vector (spin-1) mesons, namely φ and K∗0 , emerge with a surprising pattern of global spin alignment. In particular, the global spin alignment for φ is unexpectedly large, while that for K∗0 is consistent with zero. The observed spin-alignment pattern and magnitude for the φ cannot be explained by conventional mechanisms, while a model with strong force fields2, 3 accommodates the current data. This is the first time that the strong force field is experimentally supported as a key mechanism that leads to global spin alignment. We extract a quantity proportional to the intensity of the field of the strong force. Within the framework of the Standard Model, where the strong force is typically described in the quark and gluon language of Quantum Chromodynamics, the field being considered here is an effective proxy description. This is a qualitatively new class of measurement, which opens a new avenue for studying the behaviour of strong force fields via their imprint on spin alignment.

Abdallah, M. S.↗
NASA NTRS2007

Nanoscale Subsurface Imaging via Resonant Difference-Frequency Atomic Force Ultrasonic Microscopy

A novel scanning probe microscope methodology has been developed that employs an ultrasonic wave launched from the bottom of a sample while the cantilever of an atomic force microscope, driven at a frequency differing from the ultrasonic frequency by the fundamental resonance frequency of the cantilever, engages the sample top surface. The nonlinear mixing of the oscillating cantilever and the ultrasonic wave in the region defined by the cantilever tip-sample surface interaction force generates difference-frequency oscillations at the cantilever fundamental resonance. The resonance-enhanced difference-frequency signals are used to create images of embedded nanoscale features.

Cantrell, Sean A.↗