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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Reaction–Diffusion Coupling Facilitates the Sequential Precipitation of Metal Ions from Battery Feedstock Solutions

Here, the development of new technologies for chemical separations is urgently needed to meet the surging demand for critical materials that has strained resources and caused environmental challenges. Inspired by the classic Liesegang experiment, we demonstrated the separation of critical metal ions based on the coupling of ion diffusion and precipitation kinetics. For this purpose, a model feedstock solution simulating dissolved battery electrodes was placed on top of a hydrogel loaded with a precipitating agent, namely sodium hydroxide. As the lithium, manganese, cobalt, and nickel ions diffused into the gel, a gradient of precipitates formed along the length of the reactor. Elemental analysis of the spatially distributed precipitates showed the enrichment of nickel near the gel-solution interface, followed by the formation of an almost pure (>96%) manganese product further along the reactor. Optimization experiments revealed that a sodium hydroxide concentration of 10 mM and a gel/solution volume ratio of 2:1 favored efficient separations. The robustness of the method was demonstrated in four out of five feedstock compositions of typically used battery cathodes. Our proof-of-concept experiments present a paradigm for critical materials separations that does not require specialty chemicals, binding agents, membranes, or toxic solvents.

25 ENERGY STORAGE↗
DOE OSTI2020

Finite-size effects in lead scandium tantalate relaxor thin films

Large electromechanical effects in relaxor ferroelectrics are generally attributed to the collective response of an ensemble of correlated, nanometer-sized polar structures induced by chemical and charge disorder. Here, we study finite-size effects on such polar order (i.e., how it evolves when sample dimensions approach the polarization correlation length) in 7–70-nm-thick films of the relaxor ferroelectric PbSc 0.5 Ta 0.5 O 3 . Temperature-dependent polarization studies reveal a linear suppression of the polarization and nonlinearity associated with relaxor order as the film thickness decreases to ≈ 30 nm. Below this thickness, however, the suppression rapidly accelerates, and polarization is completely absent by film thicknesses of ≈ 7 nm, despite the continued observation of a broad peak in dielectric permittivity and frequency dispersion. Diffuse-scattering measurements reveal the diffuse-scattering symmetry, and analysis suggests the films have a polarization correlation length of ≈ 23 nm. Finally, taken together, it is apparent that reduction of sample size and the resulting distribution of polar structures drive suppression and eventual quenching of the electrical response of relaxors, which may be attributed to increasing dipole-dipole and dipole-interface interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1999

Experimental and Numerical Study of Ammonium Perchlorate Counterflow Diffusion Flames

Many solid rocket propellants are based on a composite mixture of ammonium perchlorate (AP) oxidizer and polymeric binder fuels. In these propellants, complex three-dimensional diffusion flame structures between the AP and binder decomposition products, dependent upon the length scales of the heterogeneous mixture, drive the combustion via heat transfer back to the surface. Changing the AP crystal size changes the burn rate of such propellants. Large AP crystals are governed by the cooler AP self-deflagration flame and burn slowly, while small AP crystals are governed more by the hot diffusion flame with the binder and burn faster. This allows control of composite propellant ballistic properties via particle size variation. Previous measurements on these diffusion flames in the planar two-dimensional sandwich configuration yielded insight into controlling flame structure, but there are several drawbacks that make comparison with modeling difficult. First, the flames are two-dimensional and this makes modeling much more complex computationally than with one-dimensional problems, such as RDX self- and laser-supported deflagration. In addition, little is known about the nature, concentration, and evolution rates of the gaseous chemical species produced by the various binders as they decompose. This makes comparison with models quite difficult. Alternatively, counterflow flames provide an excellent geometric configuration within which AP/binder diffusion flames can be studied both experimentally and computationally.

Smooke, M. D.↗
DOE OSTI2021

Cross-correlation analysis of X-ray photon correlation spectroscopy to extract rotational diffusion coefficients

Coefficients for translational and rotational diffusion characterize the Brownian motion of particles. Emerging X-ray photon correlation spectroscopy (XPCS) experiments probe a broad range of length scales and time scales and are well-suited for investigation of Brownian motion. While methods for estimating the translational diffusion coefficients from XPCS are well-developed, there are no algorithms for measuring the rotational diffusion coefficients based on XPCS, even though the required raw data are accessible from such experiments. In this paper, we propose angular-temporal cross-correlation analysis of XPCS data and show that this information can be used to design a numerical algorithm (Multi-Tiered Estimation for Correlation Spectroscopy [MTECS]) for predicting the rotational diffusion coefficient utilizing the cross-correlation: This approach is applicable to other wavelengths beyond this regime. We verify the accuracy of this algorithmic approach across a range of simulated data.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1982

The two-dimensional structure of diffuse ions associated with the earth's bow shock

The lateral distribution of upstream, diffuse energetic ions resulting from shock acceleration at an idealized model bow shock is investigated, where the model consists of a uniform planar shock along which steady source ion injection takes place over a finite region of the shock. The solution exhibits growth toward a peak ion concentration whose location beneath the point of initial magnetic connection with the shock is sensitive to the model parameters. It is found that a plateau forms if the source size is large in comparison to the scale length of ion distribution function's growth, and that cross-field diffusion strongly enhances the diffuse ion concentration near the leading edge of the source.

Skadron, G.↗
DOE OSTI2017

A curved pathway for oxygen interstitial diffusion in aluminum

Here, the diffusion of interstitial oxygen (O) in fcc aluminum (Al) has been studied using first-principles and the diffusion coefficient has been calculated. Whereas interstitial atoms in fcc systems are typically found to hop directly between interstitial centres, the diffusion pathway for interstitial O in fcc Al was calculated to have a curved minimum energy pathway with an energy barrier of 0.95 eV. The barrier was found to be off-centre of a neighboring octahedral site. Also unlike the majority of fcc metals, O prefers to sit in the tetrahedral interstitial site as opposed to the octahedral site. The calculated O diffusion coefficient is on the same order of magnitude of the diffusion coefficient of O in other fcc metals. The preferred interstitial site, diffusion pathway and vacancy binding energy were found to be related to the bond length of O with neighboring Al atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Some analyses of the chemistry and diffusion of SST exhaust materials during phase 3 of the wake period

In the generally stably stratified lower stratosphere, SST exhaust plumes could spend a significant length of time in a relatively undispersed state. This effort has utilized invariant modeling techniques to simulate the separate and combined effects of atmospheric turbulence, turbulent diffusion, and chemical reactions of SST exhaust materials in the lower stratosphere. The primary results to date are: (1) The combination of relatively slow diffusive mixing and rapid chemical reactions during the Phase III wake period minimizes the effect of SST exhausts on O3 depletion by the so-called NOx catalytic cycle. While the SST-produced NO is substantially above background concentrations, it appears diffusive mixing of NO and O3 is simply too slow to produce the O3 depletions originally proposed. (2) The time required to dilute the SST exhaust plume may be a significant fraction of the total time these materials are resident in the lower stratosphere. If this is the case, then prior estimates of the environmental impact of these materials must be revised significantly downward.

Hilst, G. R.↗
DOE OSTI2025

Anisotropic Thermal Transport in Quasi-2D Ruddlesden-Popper Hybrid Perovskite Superlattices

Two-dimensional hybrid metal-halide perovskites (2D-MHPs) have emerged as important solution-processed semiconductors with favorable optical and electronic properties for diverse applications in photovoltaics, optoelectronics, and spintronics. The quasi-2D layered structures, featuring large acoustic impedance mismatches between the organic and inorganic sublattices, are expected to result in distinct and anisotropic thermal transport properties along the cross-plane and in-plane directions. Here, we introduce transducer-free vibrational-pump-visible-probe (VPVP) approaches that enable accurate quantification of anisotropic thermal transport properties in various archetypical single-crystalline 2D-MHPs. Specifically, using VPVP spectroscopy and VPVP microscopy, we measure the anisotropic thermal diffusivities of 2D-MHPs with systematically varied Pb-I octahedral layer thicknesses, as well as organic spacer types and lengths, revealing how these structural parameters alter the cross-plane and in-plane thermal transport properties in distinct ways. While diffuse interface scattering plays an important role in dictating cross-plane thermal transport, in-plane thermal transport is primarily determined by phonon transport within interconnected inorganic layers. Density functional theory incorporating four-phonon scatterings provides further insight into the low thermal conductivity and modest thermal conduction anisotropy in 2D-MHPs. Our work demonstrates a new all-optical and noncontact method, which requires minimal sample preparation and allows direct visualization of cross-plane and in-plane thermal transport, potentially compatible with sample environments. The demonstrated VPVP approaches can advance understanding of thermal transport in 2D-MHPs as well as wide-ranging hybrid and polymeric semiconductors beyond 2D-MHPs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extremely Slow Diffusion of Gold Nanoparticles under Confinement in Mesoporous Silica

Here, we report an X-ray photon correlation spectroscopy (XPCS) study of the mobility of colloidal gold nanoparticles with a diameter of approximately 4 nm in glycerol under confinement within the channels of SBA-15 mesoporous silica with pore diameters of approximately 6 and 12 nm. The XPCS correlation functions result from an effective heterodyne signal due to the mixing of the coherent scattering from the nanoparticles and the mesoporous silica. Over the range of wave vectors and hence length scales probed, the nanoparticle dynamics are well described by one-dimensional diffusion. The nanoparticle diffusivity varies with temperature in a manner expected based on the temperature-dependent viscosity of glycerol; however, the magnitudes of the diffusion coefficients are several orders of magnitude smaller than those of the nanoparticles in bulk glycerol. We consider mechanisms that might contribute to this reduction in diffusivity including enhancement in hydrodynamic drag under confinement, effects of nanoparticle adsorption to the pore walls, and slowing structural dynamics in glycerol due to the combination of the nanometer-scale confinement and the presence of the nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Stabilizing Aqueous Three-Dimensional Printed Constructs Using Chitosan-Cellulose Nanocrystal Assemblies

The assembly and binding of nanoparticles at the interfaces of aqueous two-phase systems enable the three-dimensional (3D) printing of all-aqueous naturally occurring materials. When a dispersion of cellulose nanocrystals (CNCs) in an aqueous solution of polyethylene glycol (PEG) is brought into contact with chitosan dissolved in an aqueous solution of dextran, the CNCs and chitosan diffuse to the interface between the two immiscible aqueous solutions, electrostatically interact, and form a solid, membranous layer sufficiently rapidly to 3D print tubules of one liquid in the other. Additionally, the diameter, length, spatial arrangement, and stability of the printed tubules can be broadly controlled. Adsorption and directional diffusion of ionic species across the membranous layer make heavy metal ion removal possible. The results present a platform for fabricating and developing all-aqueous compartmentalized systems where function can be independently coupled to the inherent functionality of the nanoparticles or ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Eddy diffusivities within Jupiter

The Flasar and Gierasch (1977) model for small-scale thermally driven turbulent convection in rapidly rotating systems is used to estimate eddy diffusivities within Jupiter's atmosphere and interior. It is assumed that heat transport is governed by a mixing-length law, that Jupiter's interior heat flow derives from thermal cooling, and that the entropy loss per nucleon is uniform throughout. A characteristic scalar diffusivity is obtained as a function of pressure level and latitude. The results show that the latitude variation in the diffusivity might be as large as a factor of 100 at 4600 bars. The consequences of such variations are considered.

Flasar, F. M.↗
DOE OSTI2026

Influence of Rigidity–Hydration Coupling on Size-Dependent Diffusion in Hydrated Polymer Membranes

Selective ion transport in polymer membranes depends critically on how penetrant motion couples to polymer dynamics and hydration. Yet, the mechanistic interplay between polymer rigidity, water content, and penetrant size remains poorly understood, especially in the regime where the penetrant diameter, polymer Kuhn length, and correlation length are comparable. Here, we employ coarse-grained molecular dynamics simulations to systematically investigate penetrant diffusion in hydrated polymer networks across a broad range of water volume fractions, chain rigidities, and penetrant sizes. The results reveal a transition from a decoupled regime, where small penetrants diffuse nearly independently of polymer relaxation, to a coupled regime in which large penetrants require cooperative polymer motion for transport. Increasing polymer rigidity amplifies the sensitivity of diffusivity to hydration, particularly at low water content, leading to pronounced deviations from Stokes−Einstein scaling. Comparison with scaling theories and free-volume models shows that classical nanoparticle-based frameworks fail to capture this intermediate regime. To address this gap, we extend the Yasuda model to incorporate polymer rigidity through a single parameter that quantifies the dynamic contribution of chain stiffness to free-volume fluctuations. The resulting model collapses diffusivity data across all sizes, water contents, and rigidities, providing a unified description of penetrant transport in hydrated polymer matrices. Furthermore, these findings establish polymer rigidity as a key, tunable determinant of diffusion and offer a framework for interpreting size-dependent transport in ion-selective membranes.

diffusion↗
NASA NTRS2001

Novel Diffusivity Measurement Technique

A common-path interferometer (CPI) system was developed to measure the diffusivity of liquid pairs. The CPI is an optical technique that can be used to measure changes in the gradient of the refraction index of transparent materials. This system uses a shearing interferometer that shares the same optical path from a laser light source to the final imaging plane. Hence, the molecular diffusion coefficient of liquids can be determined using the physical relations between changes in the optical path length and the liquid phase properties. The data obtained with this interferometer were compared with similar results from other techniques and demonstrated that the instrument is superior in measuring the diffusivity of miscible liquids while keeping the system very compact and robust. CPI can also be used for studies in interface dynamics and other diffusion-dominated-process applications.

Rashidnia, Nasser↗
DOE OSTI2019

Quantification of Heterogeneous Degradation in Li-Ion Batteries

The multiscale chemomechanical interplay in lithium-ion batteries builds up mechanical stress, provokes morphological breakdown, and leads to state of charge heterogeneity. Quantifying the interplay in complex composite electrodes with multiscale resolution constitutes a frontier challenge in precisely diagnosing the fading mechanism of batteries. In this work, hard X-ray phase contrast tomography, capable of nanoprobing thousands of active particles at once, enables an unprecedented statistical analysis of the chemomechanical transformation of composite electrodes under fast charging conditions. The damage heterogeneity is demonstrated to prevail at all length scales, which stems from the unbalanced electron conduction and ionic diffusion, and collectively leads to the nonuniform utilization of active particles spatially and temporally. This research highlights that the statistical mapping of the chemomechanical transformation offers a diagnostic method for the particles utilization and fading, hence could improve electrode formulation for fast-charging batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Magnetic structure of triangular lattice compound Tb2Ni0.90Si2.94

AlB 2 -type ternary intermetallic compound Tb 2 Ni 0.90 Si 2.94 (space group P 6=mmm, hP 3, No. 191) was reported to exhibit spin freezing behaviour of the ferromagnetic clusters present in the system below T f = 9:9 K, along with the presence of spatially limited antiferromagnetic phase. In this work, on the basis of variable temperature zero-field neutron diffraction measurements, we have shown that the antiferromagnetic phase transition occurs for the compound below T N ~13 K. Neutron diffraction study indicates ab-plane non-collinear sine-modulated antiferromagnetic ordering of the system with wave vectors of k 1 = [±1/6, ±1/6, 0] and k 2 = [±1/3, ±1/3, 0] down to 1.7 K. The weak and diffuse nature of the magnetic Bragg peaks along with limited coherence length further confirm the short-range nature of the antiferromagnetic phase in this compound.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Avalanche gain and its effect on energy resolution in GEM-based detectors

Here, we present avalanche gain and associated resolution measurements recorded with a 4 He:CO 2 (70:30) gas mixture and pure SF 6 , a Negative Ion (NI) gas. SF 6 is of particular interest to the directional dark matter detection community, as its low thermal diffusion helps to retain recoil ionization track features over long drift lengths. With the aid of a general form of the reduced first Townsend coefficient (RFTC), multiple GEM-based detector data sets are used to study the high-gain behavior of the 4 He:CO 2 gas mixture. The high-gain data is well described purely in terms of the reduced electric field strength and the number of GEMs, and the robust relationship between the RFTC and the average, reduced, electric field strength across the GEMs is emphasized. The associated (pulse-height) resolution measurements are used to discuss the variance of the avalanche distribution and to describe and estimate the lower limits of energy resolution one should expect to measure using a simple relationship with the RFTC. In the end, a description of avalanche gain, its effect on energy resolution, and the contributing experimental parameters in GEM-based detectors is developed over a broad parameter space for further use.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Dynamics of polymer segments, polymer chains, and nanoparticles in polymer nanocomposite melts: A review

The addition of nanoparticles (NPs) to a polymer matrix, forming a polymer nanocomposite (PNC), is known to alter the microscopic dynamic processes of both species which leads to unique macroscopic material properties of the PNC. Because the NPs and polymers have overlapping characteristic length, time, and energy scales, the interactions within these materials are complex and the dynamics are interrelated. In this review, we present an overview of experimental, simulation, and theoretical results that probe multi-scale polymer and nanoparticle dynamics in polymer nanocomposites and navigate the dense parameter space presented by these multicomponent systems. Although a variety of PNC systems are mentioned, we focus this discussion on linear thermoplastics filled with hard spherical or cylindrical NPs in the melt state. We begin by introducing PNCs, the dynamic processes within them, and the importance of dynamics for properties and processing. At the smallest length and time scales, we discuss segmental dynamics in PNCs, including the role of polymer attributes, NP attributes, and NP-polymer interactions. Then, we present measurements of collective motions and intermediate (Rouse) dynamics in various PNC materials. At longer length and time scales, we discuss polymer center-of-mass diffusion in PNCs with either spherical or anisotropic NPs. We then explore the dynamics of the NPs in PNCs and polymer melts, including theoretical predictions, simulation results, and experimental observations. Lastly, we note some of the remaining challenges in probing dynamics in PNC materials and fundamentally studying PNCs more generally.

36 MATERIALS SCIENCE↗