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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
DOE OSTI2026

Neutron spin echo spectroscopy

Neutron spin echo (NSE) spectroscopy is a powerful technique used to probe the internal dynamics and diffusion processes within matter, allowing researchers to quantify how materials respond to changes in external conditions. To fully understand the bulk properties of a material, it is often crucial to investigate dynamic processes occurring on nanometre length scales and nanosecond timescales. NSE spectroscopy provides an exceptional capability to measure such dynamics across a broad spectrum of condensed matter systems, ranging from proteins and quantum magnets to catalysts. In this Primer, we present an overview of NSE spectroscopy, highlighting the instruments used, methods of data collection and representative applications in both soft-matter and hard-matter sciences.

Czakkel, Orsolya [Institut Max von Laue-Paul Lange↗
DOE OSTI2015

Formation of nanotwin networks during high-temperature crystallization of amorphous germanium

Germanium is an extremely important material used for numerous functional applications in many fields of nanotechnology. In this paper, we study the crystallization of amorphous Ge using atomistic simulations of critical nano-metric nuclei at high temperatures. We find that crystallization occurs by the recurrent transfer of atoms via a diffusive process from the amorphous phase into suitably-oriented crystalline layers. We accompany our simulations with a comprehensive thermodynamic and kinetic analysis of the growth process, which explains the energy balance and the interfacial growth velocities governing grain growth. For the <111> crystallographic orientation, we find a degenerate atomic rearrangement process, with two zero-energy modes corresponding to a perfect crystalline structure and the formation of a Σ3 twin boundary. Continued growth in this direction results in the development a twin network, in contrast with all other growth orientations, where the crystal grows defect-free. This particular mechanism of crystallization from amorphous phases is also observed during solid-phase epitaxial growth of <111> semiconductor crystals, where growth is restrained to one dimension. Lastly, we calculate the equivalent X-ray diffraction pattern of the obtained nanotwin networks, providing grounds for experimental validation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A study of suppressed formation of low-conductivity phases in doped Li 7 La 3 Zr 2 O 12 garnets by in situ neutron diffraction

Doped Li 7 La 3 Zr 2 O 12 garnets, oxide-based solids with good Li + conductivity and compatibility, show great potential as leading electrolyte material candidates for all-solid-state lithium ion batteries. Still yet, the conductive bulk usually suffers from the presence of secondary phases and the transition towards a low-conductivity tetragonal phase during synthesis. Dopants are designed to stabilize the high-conductive cubic phase and suppress the formation of the low-conductivity phases. In situ neutron diffraction enables a direct observation of the doping effects by monitoring the phase evolutions during garnet synthesis. It reveals the reaction mechanism involving the temporary presence of intermediate phases. The off-stoichiometry due to the liquid Li 2 CO 3 evaporation leads to the residual of the low-conductivity intermediate phase in the as-synthesized bulk. Appropriate doping of an active element may alter the component of the intermediate phases and promote the completion of the reaction. While the dopants aid to stabilize most of the cubic phase, a small amount of tetragonal phase tends to form under a diffusion process. Lastly, the in situ observations provide the guideline of process optimization to suppress the formation of unwanted low-conductivity phases.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Strain effects on oxygen vacancy energetics in KTaO 3

Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO 3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V 2+ O) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO 3 . We find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. Lastly, these anisotropic diffusion processes can further enhance site preferences.

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

Controlled release of entrapped nanoparticles from thermoresponsive hydrogels with tunable network characteristics

Thermoresponsive hydrogels have been studied intensively for creating smart drug carriers and controlled drug delivery. Understanding the drug release kinetics and corresponding transport mechanisms of nanoparticles (NPs) in a thermoresponsive hydrogel network is the key to the successful design of smart drug delivery systems. Here, we construct a mesoscopic model of rigid NPs entrapped in a hydrogel network in an aqueous solution, where the hydrogel network is formed by cross-linked semiflexible polymers of thermoresponsive poly(N-isopropylacrylamide) (PNIPAM). By varying the temperature crossing the lower critical solution temperature of PNIPAM, we can significantly change the hydrogel network characteristics. We systematically investigate how the matrix porosity and the nanoparticle size affect the transport kinetics of NPs at different temperatures. Quantitative results on the mean-squared displacement and the van Hove displacement distributions of NPs show that all NPs entrapped in the smart hydrogels undergo subdiffusion at both low and high temperatures. For a coil state, the transport of NPs in the hydrogels can be enhanced by decreasing the matrix porosity of the polymer network and NPs' size. However, when the solution temperature is increased above the critical temperature, the hydrogel network collapses following the coil-to-globule transition, with the NPs tightly trapped in some local regions inside the hydrogels. Consequently, the NP diffusion coefficient can be reduced by two orders of magnitude, or the diffusion processes can even be completely stopped. These findings provide new insights for designing controlled drug release from stimuli-responsive hydrogels, including autonomously switch on/off drug release in response to physical and chemical stimuli.

42 ENGINEERING↗
DOE OSTI2014

Statistical investigations on nitrogen-vacancy center creation

Quantum information technologies require networks of interacting defect bits. Color centers, especially the nitrogen vacancy (NV{sup −}) center in diamond, represent one promising avenue, toward the realisation of such devices. The most successful technique for creating NV{sup −} in diamond is ion implantation followed by annealing. Previous experiments have shown that shallow nitrogen implantation (<10 keV) results in NV{sup −} centers with a yield of 0.01%–0.1%. We investigate the influence of channeling effects during shallow implantation and statistical diffusion of vacancies using molecular dynamics and Monte Carlo simulation techniques. Energy barriers for the diffusion process were calculated using density functional theory. Our simulations show that 25% of the implanted nitrogens form a NV center, which is in good agreement with our experimental findings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Positive contraction mappings for classical and quantum Schrödinger systems

The classical Schrödinger bridge seeks the most likely probability law for a diffusion process, in path space, that matches marginals at two end points in time; the likelihood is quantified by the relative entropy between the sought law and a prior. Jamison proved that the new law is obtained through a multiplicative functional transformation of the prior. This transformation is characterised by an automorphism on the space of endpoints probability measures, which has been studied by Fortet, Beurling, and others. A similar question can be raised for processes evolving in a discrete time and space as well as for processes defined over non-commutative probability spaces. The present paper builds on earlier work by Pavon and Ticozzi and begins by establishing solutions to Schrödinger systems for Markov chains. Our approach is based on the Hilbert metric and shows that the solution to the Schrödinger bridge is provided by the fixed point of a contractive map. We approach, in a similar manner, the steering of a quantum system across a quantum channel. We are able to establish existence of quantum transitions that are multiplicative functional transformations of a given Kraus map for the cases where the marginals are either uniform or pure states. As in the Markov chain case, and for uniform density matrices, the solution of the quantum bridge can be constructed from the fixed point of a certain contractive map. For arbitrary marginal densities, extensive numerical simulations indicate that iteration of a similar map leads to fixed points from which we can construct a quantum bridge. For this general case, however, a proof of convergence remains elusive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

In-situ transmission electron microscopy growth of nanoparticles under extreme conditions

The formation and time resolved behavior of individual Pb nanoparticles embedded in silica have been studied by in-situ transmission electron microscopy observations at high temperatures (400–1100 °C) and under 200 keV electron irradiation. It is shown that under such extreme conditions, nanoparticles can migrate at long distances presenting a Brownian-like behavior and eventually coalesce. The particle migration phenomenon is discussed considering the influence of the thermal energy and the electron irradiation effects on the atomic diffusion process which is shown to control particle migration. These results and comparison with ex-situ experiments tackle the stability and the microstructure evolution of nanoparticles systems under extreme conditions. It elucidates on the effects of energetic particle irradiation-annealing treatments either as a tool or as a detrimental issue that could hamper their long-term applications in radiation-harsh environments such as in space or nuclear sectors.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Study of the time-resolved, 3-dimensional current density distribution in solid metallic liners at 1 MA

We present a study of the time varying current density distribution in solid metallic liner experiments at the 1MA level. Measurements are taken using an array of magnetic field probes which provide 2D triangulation of the average centroid of the drive current in the load at 3 discrete axial positions. These data are correlated with gated optical self-emission imaging which directly images the breakdown and plasma formation region. Results show that the current density is azimuthally non-uniform, and changes significantly throughout the 100ns experimental timescale. Magnetic field probes show clearly motion of the current density around the liner azimuth over 10ns timescales. If breakdown is initiated at one azimuthal location, the current density remains non-uniform even over large spatial extents throughout the current drive. The evolution timescales are suggestive of a resistive diffusion process or uneven current distributions among simultaneously formed but discrete plasma conduction paths.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Interactions of electrons with two lower hybrid waves

The effects of perturbed orbits on the interactions of electrons with two lower hybrid waves, one of which is resonant with electrons at a low phase velocity (v p1 = 3.8V the , where v p1 is the wave phase velocity and V the is the electron thermal speed) while the other is off-resonant at a high phase velocity (v p2 = 5.5V the ), have been studied by using the particle simulation code based on the gyro-kinetic electron and fully-kinetic ion (GeFi) model [Lin et al., Plasma Phys. Controlled Fusion 47, 657 (2005)]. When the amplitude of the off-resonant wave is sufficiently small so that the resonances of these two waves do not overlap, the variation of the resonant wave amplitude is similar to that predicted by O'Neil's theory [O'Neil, Plasma Fluid 8, 12 (1965)]. With the increasing amplitude, the two resonances overlap and large scale chaos emerges. As a result, the damping of the resonant wave can be enhanced, which is due to that the trapped electron orbits are significantly perturbed by the off-resonant wave. The diffusion process gives rise to the enhanced damping. In conclusion, when the overlap is sufficiently large, the damping of the off-resonant wave and the oscillatory behavior of the wave amplitude are observed. In addition, the resonant plateau in the distribution function can be broadened due to the change in the chaotic region boundaries as the electron perturbed orbits are taken into account.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Influence of coupling on thermal forces and dynamic friction in plasmas with multiple ion species

The recently proposed effective potential theory is used to investigate the influence of coupling on inter-ion-species diffusion and momentum exchange in multi-component plasmas. Thermo-diffusion and the thermal force are found to diminish rapidly as strong coupling onsets. We found that for the same coupling parameters, the dynamic friction coefficient there tends to be unity. Our results provide an impetus for addressing the role of coupling on diffusive processes in inertial confinement fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Theory and observation of the onset of nonlinear structures due to eigenmode destabilization by fast ions in tokamaks

Alfvén waves can induce the ejection of fast ions in different forms in tokamaks. In order to develop predictive capabilities to anticipate the nature of fast ion transport, a methodology is proposed to differentiate the likelihood of energetic-particle-driven instabilities to produce frequency chirping or fixed-frequency oscillations. Furthermore, the proposed method employs numerically calculated eigenstructures and multiple resonance surfaces of a given mode in the presence of energetic ion drag and stochasticity (due to collisions and micro-turbulence). Toroidicity-induced, reversed-shear and beta-induced Alfvén-acoustic eigenmodes are used as examples. Waves measured in experiments are characterized, and compatibility is found between the proposed criterion predictions and the experimental observation or lack of observation of chirping behavior of Alfvénic modes in different tokamaks. It is found that the stochastic diffusion due to micro-turbulence can be the dominant energetic particle detuning mechanism near the resonances in many plasma experiments, and its strength is the key as to whether chirping solutions are likely to arise. We proposed a criterion that constitutes a useful predictive tool in assessing whether the nature of the transport for fast ion losses in fusion devices will be dominated by convective or diffusive processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Pore diameter dependence of catalytic activity: p -nitrobenzaldehyde conversion to an aldol product in amine-functionalized mesoporous silica

The reaction yield for conversion of p-nitrobenzaldehyde (PNB) to an aldol product in amine-functionalized mesoporous silica nanoparticles (MSN) exhibits a 20-fold enhancement for a modest increase in pore diameter, d. This enhanced catalytic activity is shown to reflect a strong increase in the “passing propensity,” P, of reactant and product species inside the pores. We find that P ≈ 0, corresponding to single-file diffusion, applies for the smallest d which still significantly exceeds the linear dimensions of PNB and the aldol product. However, in this regime of narrow pores, these elongated species must align with each other and with the pore axis in order to pass. Thus, P reflects both translational and rotational diffusion. Langevin simulation accounting for these features is used to determine P versus d. The results are also augmented by analytic theory for small and large d where simulation is inefficient. The connection with the catalytic activity and yield is achieved by the incorporation of results for P into a multi-scale modeling framework. Specifically, we apply a spatially coarse-grained (CG) stochastic model for the overall catalytic reaction-diffusion process in MSN. Pores are treated as linear arrays of cells from the ends of which species adsorb and desorb, and between which species hop and exchange, with the exchange rate reflecting P. CG model predictions including yield are assessed by Kinetic Monte Carlo simulation.

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

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
DOE OSTI2025

The origin of the Stokes–Einstein relation in simple dense liquids

Here, we investigate the origin of the universal relation between structural relaxation and diffusion in simple dense liquids, known as the Stokes–Einstein (SE) relation. The fact that this relation, originally derived from a hydrodynamic model of a macroscopic particle in a viscous medium, can describe the microscopic-scale liquid dynamics still eludes understanding. We introduce a new universal measure of structural relaxation in a system of N identical particles based on an explicit decomposition of the configuration space into N! congruent convex polyhedra. This measure makes it possible to quantify the correlation between two distinct particle configurations in terms of their minimal Euclidean distance, optimized with respect to particle permutations. Using this measure alongside a model of independent random walkers under the single-occupancy constraint, we derive a master equation that quantifies the SE relation. It allows us to demonstrate that the universal relation between structural relaxation and diffusion in simple dense liquids is caused by two conditions: (a) the confinement of the dominant density fluctuations to the first coordination shell, manifested by de Gennes narrowing, and (b) Gaussianity of the diffusion process; the former is shown to be violated in low-density fluids, and the latter is known to be violated in supercooled liquids.

Physics - Condensed matter physics↗
DOE OSTI2021

Early-stage dynamics of chloride ion–pumping rhodopsin revealed by a femtosecond X-ray laser

Chloride ion–pumping rhodopsin (ClR) in some marine bacteria utilizes light energy to actively transport Cl – into cells. How the ClR initiates the transport is elusive. Here, we show the dynamics of ion transport observed with time-resolved serial femtosecond (fs) crystallography using the Linac Coherent Light Source. X-ray pulses captured structural changes in ClR upon flash illumination with a 550 nm fs-pumping laser. High-resolution structures for five time points (dark to 100 ps after flashing) reveal complex and coordinated dynamics comprising retinal isomerization, water molecule rearrangement, and conformational changes of various residues. Combining data from time-resolved spectroscopy experiments and molecular dynamics simulations, this study reveals that the chloride ion close to the Schiff base undergoes a dissociation–diffusion process upon light-triggered retinal isomerization.

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

A NEW UNDERSTANDING OF THE EUROPA ATMOSPHERE AND LIMITS ON GEOPHYSICAL ACTIVITY

Deep extreme ultraviolet spectrograph exposures of the plasma sheet at the orbit of Europa, obtained in 2001 using the Cassini Ultraviolet Imaging Spectrograph experiment, have been analyzed to determine the state of the gas. The results are in basic agreement with earlier results, in particular with Voyager encounter measurements of electron density and temperature. Mass loading rates and lack of detectable neutrals in the plasma sheet, however, are in conflict with earlier determinations of atmospheric composition and density at Europa. A substantial fraction of the plasma species at the Europa orbit are long-lived sulfur ions originating at Io, with ∼25% derived from Europa. During the outward radial diffusion process to the Europa orbit, heat deposition forces a significant rise in plasma electron temperature and latitudinal size accompanied with conversion to higher order ions, a clear indication that mass loading from Europa is very low. Analysis of far ultraviolet spectra from exposures on Europa leads to the conclusion that earlier reported atmospheric measurements have been misinterpreted. The results in the present work are also in conflict with a report that energetic neutral particles imaged by the Cassini ion and neutral camera experiment originate at the Europa orbit. An interpretation of persistent energetic proton pitch angle distributions near the Europa orbit as an effect of a significant population of neutral gas is also in conflict with the results of the present work. The general conclusion drawn here is that Europa is geophysically far less active than inferred in previous research, with mass loading of the plasma sheet ≤4.5 × 10{sup 25} atoms s{sup –1} two orders of magnitude below earlier published calculations. Temporal variability in the region joining the Io and Europa orbits, based on the accumulated evidence, is forced by the response of the system to geophysical activity at Io. No evidence for the direct injection of H{sub 2}O into the Europa atmosphere or from Europa into the magnetosphere system, as has been observed at Enceladus in the Saturn system, is obtained in the present investigation.

79 ASTRONOMY AND ASTROPHYSICS↗