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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Polymer Conformations and Diffusion Through a Monolayer of Confining Nanoparticles

We present coarse-grained molecular dynamics simulations to probe chain-scale polymer conformations and diffusion between confining nanoparticles (NPs). By constructing a monolayer of hexagonally-packed NPs in a polymer melt with athermal interactions, we observe the magnitude and length-scale over which homogeneously confining NPs impact the polymer behavior, which provides fundamental insights into more complex polymer nanocomposites. We show that polymer conformations are more perturbed under strong confinement (i.e. when the interparticle distance, ID, is less than twice the polymer radius of gyration, 2R g ) as compared to around an isolated NP, and the effect depends on the ratio of R NP /R g rather than either independently. In fact, these conformations can be quantitatively replicated by executing a simple random walk in a similarly confining environment. We also show that polymer diffusion is slowed by the presence of NPs and the slowing persists far beyond the length-scale over which polymer conformations are perturbed. Although the slowing is strongest ~R g from the NPs, the diffusion coefficient is slower even beyond ~5R g from the NPs. Furthermore, by analyzing the directional van Hove distributions, we show polymer diffusion away from the NP monolayer is bulk-like while diffusion through the monolayer is slower with increasing NP confinement. Furthermore, these molecular dynamics simulations provide fundamental insights into the temporal and spatial effect of confining, athermal NPs on chain-scale polymer conformations and diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Increased Polymer Diffusivity in Thin-Film Confinement

In this work, the behavior of polymer melts under planar confinement was investigated using molecular dynamics simulations. Polymers with a range of lengths, from unentangled to highly entangled (N = 25-400), were confined between two discrete-bead parallel walls to create thin films with thicknesses (h = 3.5-40σ, where σ is the unit length) ranging from much larger to much smaller than the polymer size. These simulations were used to measure polymer-chain conformations, entanglement densities, and center-of-mass diffusion, and the results were compared with previous simulations of polymer melts under cylindrical confinement. Changes to the entanglement density and radius of gyration in thin films follow the same behavior as in cylindrical confinement: decreased entanglements per chain, decreased R g perpendicular to the confining wall, and increased R g parallel to the confining wall, though the deviations from bulklike conformations are smaller. Despite similarities in conformation and entanglement behavior between thin-film and cylindrical confinements, the diffusion behavior differs. Under planar confinement, the diffusion coefficient increases monotonically up to 6 times the bulk diffusivity with decreasing film thickness, while it behaves nonmonotonically in cylinders. This is due to the increased degrees of freedom afforded to the polymer chains in a thin film compared to those in a cylinder, allowing chains to diffuse around one another rather than through, as found in cylindrical confinement. Normalized diffusion coefficients, D norm , can be well described by a master curve with an exponential dependence on confinement after scaling D norm by a thickness dependent term.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Li-Ion Diffusion Correlations in LiAlGeO 4 : Quasielastic Neutron Scattering and Ab Initio Simulation

Here, we investigated the impact of Li stoichiometry and host flexibility on Li + diffusion processes in LiAlGeO 4 at the microscopic level using quasielastic neutron scattering (QENS) and ab initio molecular dynamics (AIMD) simulations. Using sufficiently long AIMD trajectories, we could simulate the observed QENS signal and identify the localized dynamics of Li in crystalline LiAlGeO 4 . Such information is vital to identify the bottleneck of diffusion processes and design materials for battery application. Our AIMD simulations in LiAlGeO 4 reveal that the Li + conductivity can be significantly improved by manipulating the Li stoichiometry and/or host flexibility via amorphization. We determined that excess Li stoichiometry enhances the Coulomb repulsion of neighboring Li sites and softens the host structure to enable faster Li + diffusion along the hexagonal c-axis. In the amorphous structure, random orientations of AlO 4 and GeO 4 polyhedral units create a wide distribution of intersite distances and significantly soften the host structure, greatly enhancing the Li + diffusion. The simulations are used to understand the nature of diffusion, especially the role of the host structure, the possible hopping pathways, and the diffusion behavior in various structures of LiAlGeO 4 .

localized dynamics↗
DOE OSTI2022

The Diffusion Mechanism of Ge During Oxidation of Si/SiGe Nanofins

A recently discovered, enhanced Ge diffusion mechanism along the oxidizing interface of Si/SiGe nanostructures has enabled the formation of single-crystal Si nanowires and quantum dots embedded in a defect-free, single-crystal SiGe matrix. Here, we report oxidation studies of Si/SiGe nanofins aimed at gaining a better understanding of this novel diffusion mechanism. Here, a superlattice of alternating Si/Si 0.7 Ge 0.3 layers was grown and patterned into fins. After oxidation of the fins, the rate of Ge diffusion down the Si/SiO 2 interface was measured through the analysis of HAADF-STEM images. The activation energy for the diffusion of Ge down the sidewall was found to be 1.1 eV, which is less than one-quarter of the activation energy previously reported for Ge diffusion in bulk Si. Through a combination of experiments and DFT calculations, we propose that the redistribution of Ge occurs by diffusion along the Si/SiO 2 interface followed by a reintroduction into substitutional positions in the crystalline Si.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Correlating the Viscosity and Rate of Water Diffusion in Semisolid Gel-Forming Aerosol Particles

Aerosol particles are known to exist in highly viscous amorphous states at a low relative humidity and temperature. The slow diffusion of molecules in viscous particles impacts the uptake and loss of volatile and semivolatile species and the rate of heterogeneous chemistry. Recent work has demonstrated that in particles containing organic molecules and salts, the formation of two-phase gel states is possible, leading to observations of rigid particles that resist coalescence. The way that molecules diffuse and transport in gel systems is not well-characterized. In this work, we use an electrodynamic balance to levitate sample particles containing a range of organic compounds in mixtures with calcium chloride and measure the rate of water diffusion. Particles of the pure organics have been shown to form viscous amorphous states, while in mixtures with divalent salts, coalescence measurements have revealed the apparent solidification of particles, consistent with the formation of a gel state facilitated by ion–molecule interactions. We report in several cases that water transport can actually be increased in the rigid gel state relative to the pure compound that forms a viscous state under similar conditions. These measurements reveal the limitations of using viscosity as a metric for predicting molecular diffusion and that the gel structure that forms is a much stronger controlling factor in the rate of diffusion. In conclusion, this underscores the need for diffusion measurements as well as a deeper understanding of noncovalent molecular assembly that leads to supramolecular structures in aerosol particles.

organic-inorganic mixtures↗
DOE OSTI2025

Experimental Characterization of Hydrogen Diffusion in Shale Rocks for Geologic Storage Applications

As global energy systems undergo a transition to cleaner alternatives, geologic hydrogen storage has emerged as a promising solution for large-scale energy storage. A critical factor in determining the feasibility of this approach is the effectiveness of caprock formations, such as shale, in preventing hydrogen migration. This study investigates the diffusion behavior of hydrogen through shale to assess its suitability as a caprock for geologic hydrogen storage. Using a novel double-seal core holder design and a through-diffusion apparatus, hydrogen diffusion was measured through shale rock from the Eagle Ford and Wolfcamp Formations under dry conditions. These measurements were complemented by microstructural and mineralogical analyses using low-pressure nitrogen adsorption and X-ray diffraction. The effective diffusion coefficient of hydrogen in these shale caprocks ranged from 2.51 × 10 –8 to 9.85 × 10 –8 m 2 /s. Notably, we observed that the diffusion behavior was more related to the pore network structure and could not be attributed to differences in the total pore volume between shale types alone. Here, to further understand the role of pore network complexity, a fractal pore model was developed to correlate tortuosity with the fractal dimension of the pore structure (a measure of pore network complexity). The proposed model closely matched tortuosity values obtained from diffusion experiments, outperforming existing theoretical tortuosity–porosity correlations. These findings provide key quantitative parameters needed to assess the feasibility of geologic hydrogen storage as well as insights that can be applied to hydrogen storage in a range of geologic formations.

08 HYDROGEN↗
DOE OSTI2025

Defect-Mediated Diffusion Pathways in Spodumene Accelerate Lithium Transport

Lithium extraction from naturally occurring α-spodumene is hindered by poor lithium diffusivity, necessitating high-temperature phase transformation to a low-density β polymorph. Although β spodumene exhibits up to 5 orders of magnitude higher lithium-ion diffusivity, both phases have diffusion activation energies between 0.8 and 1 eV, indicating that polymorph density is not the controlling factor over diffusivity. We show that aluminum vacancies facilitate lithium-ion diffusion in α-spodumene by reducing the migration barrier from 2.4 to 0.9 eV. Bond valence site energy and nudged elastic band calculations show a new lithium local minimum site which promotes a one-dimensional percolation network by reducing the lithium intersite distance from 4.5 Å to 2.9 Å. However, aluminum vacancies are energetically unfavorable to percolate through the whole structure, resulting in very low net lithium diffusivity and highlighting the critical role of nonstoichiometric defects in facilitating lithium transport in rigid aluminosilicate structures.

Chemical structure↗
DOE OSTI2020

Long-Range Exciton Diffusion in Two-Dimensional Assemblies of Cesium Lead Bromide Perovskite Nanocrystals

Förster resonant energy transfer (FRET)-mediated exciton diffusion through artificial nanoscale building block assemblies could be used as an optoelectronic design element to transport energy. However, so far, nanocrystal (NC) systems supported only diffusion lengths of 30 nm, which are too small to be useful in devices. In this work, we demonstrate a FRET-mediated exciton diffusion length of 200 nm with 0.5 cm 2 /s diffusivity through an ordered, two-dimensional assembly of cesium lead bromide perovskite nanocrystals (CsPbBr 3 PNCs). Exciton diffusion was directly measured via steady-state and time-resolved photoluminescence (PL) microscopy, with physical modeling providing deeper insight into the transport process. This exceptionally efficient exciton transport is facilitated by PNCs' high PL quantum yield, large absorption cross section, and high polarizability, together with minimal energetic and geometric disorder of the assembly. This FRET-mediated exciton diffusion length matches perovskites' optical absorption depth, thus enabling the design of device architectures with improved performances and providing insight into the high conversion efficiencies of PNC-based optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Scale dependence of intragranular porosity, tortuosity, and diffusivity

Diffusive exchange of solutes between intragranular pores and flowing water is a recognized but poorly understood contributor to dispersion. Intragranular porosity may also contribute to the slow sorption phenomenon. Intragranular pores may be sparsely interconnected, raising the possibility that accessible porosity and diffusive exchange are limited by pore connectivity. We used a pore-scale network model to examine pore connectivity effects on accessible porosity, diffusivity, and tortuosity in spherical particles. The diffusive process simulated was release of a non-sorbing solute initially at equilibrium with the surrounding solution. High-connectivity results were essentially identical to Crank’s analytical solution. Low-connectivity results were consistent with observations reported in the literature, with solute released more quickly at early times than indicated by the analytical solution, and more slowly at late times. Values of accessible porosity, diffusivity, and tortuosity scaled with connection probability, distance to the sphere’s exterior, and/or the sphere’s radius, as predicted by percolation theory. The scaling relationships should be useful in conventional modeling of diffusive processes in porous spherical particles.

diffusivity↗
DOE OSTI2023

Diffusion of Hydrophilic to Hydrophobic Forms of Nile Red in Aqueous C 12 EO 10 Gels by Variable Area Fluorescence Correlation Spectroscopy

In this work, solute diffusion within lyotropic liquid crystal gels prepared from a series of water and decaethylene glycol monododecyl ether (C 12 EO 10 ) mixtures was explored by variable area fluorescence correlation spectroscopy. Aqueous C 12 EO 10 gels were prepared in concentrations ranging from 55:45 to 70:30 wt% of surfactant and water. Small angle X-ray scattering revealed that these gels comprise hexagonal mesophases of cylindrical micelles. Micelle spacing was found to decrease with increasing C 12 EO 10 concentration. Three different Nile red (NR) dyes were employed as model solutes and were separately doped into the gels at nanomolar levels. These include a hydrophilic form of NR incorporating an anionic sulfonate group (NRSO 3 - ), a hydrophobic form incorporating a fourteen-carbon alkane tail (NRC 14 ), and commercial NR as an intermediate case. FCS data acquired from the gels revealed that NRSO 3 - diffused primarily in 3D. Its diffusion coefficient exhibited a monotonic decrease with increasing gel concentration and micelle packing density, consistent with confinement of its motions as a result of its exclusion from the micelle cores. NRC 14 exhibited the smallest diffusion coefficient, most likely due to its larger size and enhanced interactions with the micelle cores. NR yielded an intermediate diffusion coefficient and the most anomalous behavior of the three dyes, attributable to its facile partitioning between core and corona regions, and greater participation by 1D diffusion. The results of these studies afford an improved understanding of molecular mass transport through soft-matter nanomaterials like those being developed for use in drug delivery and membrane based chemical separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Measurement of laser heating in spin exchange optical pumping by NMR diffusion sensitization gradients

This paper details pulsed gradient NMR measurements of the {sup 3}He diffusion coefficient in sealed cells during spin exchange optical pumping. The potential of ultra low field magnetic resonance imgaing (MRI) and NMR for noninvasive measurement of cell pressure is demonstrated. Diffusion sensitization gradients allow measurement of the {sup 3}He diffusion coefficient from which the pressure and/or temperature of the gas can be determined during optical pumping. The pressure measurements were compared with neutron time of flight transmission measurements. Good agreement was observed between the temperature/pressure measurements and predictions based on Chapman-Enskog theory. The technique had sufficient sensitivity to observe the diffusion coefficient increasing with temperature in a sealed cell. With this method, evidence for laser heating of the {sup 3}He during optical pumping was found. The results show that NMR diffusion measurements allow noninvasive measurement of the cell temperature and/or pressure in an optical pumping setup. The method can be expanded using MRI to probe the spatial distribution of the diffusion coefficient. These techniques can be applied to the further investigation of polarization limiting effects such as laser heating.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Erbium diffusion in silicon dioxide

Erbium diffusion in silicon dioxide layers prepared by magnetron sputtering, chemical vapor deposition, and thermal growth has been investigated by secondary ion mass spectrometry, and diffusion coefficients have been extracted from simulations based on Fick's second law of diffusion. Erbium diffusion in magnetron sputtered silicon dioxide from buried erbium distributions has in particular been studied, and in this case a simple Arrhenius law can describe the diffusivity with an activation energy of 5.3{+-}0.1 eV. Within a factor of two, the erbium diffusion coefficients at a given temperature are identical for all investigated matrices.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Nonlinear simulation of toroidal Alfven eigenmode with microturbulence-induced radial diffusion

It is shown analytically and numerically that microturbulence-induced diffusivity can affect nonlinear saturation of energetic particle driven modes in the similar way as collisional pitch angle scattering does. Introducing a simple diffusion operator to the code, our numerical results have shown that a single toroidal Alfven eigenmode (TAE) can saturate at a steady state with sufficiently high diffusion rate. The calculated saturation level scales with the radial diffusion rate by the same scaling of pitch angle scattering. A criterion is derived to judge the importance of microturbulence-induced radial diffusion effect comparing to the collisional pitch angle scattering effect. According to the criterion, we find that the microturbulence-induced diffusion has a stronger effect than the Coulomb collision on the TAE saturation in present tokamak devices and future burning plasmas [International Thermonuclear Experimental Reactor (ITER)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Effect of inflow density on ion diffusion region of magnetic reconnection: Particle-in-cell simulations

We perform a systematic study of the effect of inflow density on reconnection diffusion regions using a 2.5-D particle-in-cell code. The diffusion region structures are analyzed at times when all simulations have reconnected the same amount of magnetic flux. We find that reducing the inflow density from 1 to 1/100th of the current sheet density dramatically increases the diffusion region physical size and the reconnection rate. The width of the diffusion region scales with the upstream ion inertial length systematically. Consistent with the presence of counter-streaming inflowing ion beams near the x-line, the ion meandering width in the diffusion region also scales with the ion inertial length. The aspect ratio of the ion diffusion region remains a constant, independent of the inflow density. The quadrupole Hall magnetic field is reduced. The upstream magnetic field deviates from its asymptotic value by {approx}50% at the lowest simulated inflow density. The downstream ion outflow velocity scales linearly with the upstream Alfven speed with a multiplication factor {approx}0.4 < 1. When applied to magnetic reconnection in the Earth's magnetotail, this factor of 0.4 is a possible explanation as to why bulk flow velocities in the magnetotail are typically on the order of 500 km/s, while the Alfven speeds of inflowing plasmas can exceed 2000 km/s.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Studies of sintered MRE-Fe-B magnets by DyF 3 addition or diffusion treatment (MRE = Nd + Y + Dy)

Sintered MRE 2 (Fe, Co) 14 B magnets by DyF 3 blending or diffusion treatment were investigated. “Base-line” magnets with a thickness of 1.5 mm were coated (painted) with DyF 3 powder and heated to promote Dy diffusion at 800–900 °C, i.e., “Diffusion” magnets. For comparison, the magnet alloy powder for making Base-line magnets was blended with 3–5 wt.% DyF 3 powder and then made into sintered magnets, i.e., “Blended” magnets. The coercivity and (BH) max of Base-line magnets were 9.7 kOe and 32.7 MGOe, respectively, while the coercivity of Diffusion magnets was increased to 15 kOe and the (BH) max was nearly unchanged at 31.4 MGOe. Blended magnets with 5 wt% DyF 3 had a coercivity of 17.8 kOe, but the (BH) max was reduced to 25.4 MGOe, due to a considerable reduction of remanence. The total Dy concentration in the MRE 2 (Fe, Co) 14 B Diffusion magnets with a β value of -0.5%/°C was 5.3 wt%, while typical commercial Nd-based Nd 2 Fe 14 B magnets require at least 7.5 wt% Dy to achieve the same β. Therefore, the MRE 2 (Fe, Co) 14 B Diffusion magnets exhibited better temperature stability.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Plasma nitriding process by direct current glow discharge at low temperature increasing the thermal diffusivity of AISI 304 stainless steel

This work reports for the first time on the use of the open photoacoustic cell technique operating at very low frequencies and at room temperature to experimentally determine the thermal diffusivity parameter of commercial AISI304 stainless steel and AISI304 stainless steel nitrided samples. Complementary measurements of X-ray diffraction and scanning electron microscopy were also performed. The results show that in standard AISI 304 stainless steel samples the thermal diffusivity is (4.0 {+-} 0.3) Multiplication-Sign 10{sup -6} m{sup 2}/s. After the nitriding process, the thermal diffusivity increases to the value (7.1 {+-} 0.5) Multiplication-Sign 10{sup -6} m{sup 2}/s. The results are being associated to the diffusion process of nitrogen into the surface of the sample. Carrying out subsequent thermal treatment at 500 Degree-Sign C, the thermal diffusivity increases up to (12.0 {+-} 2) Multiplication-Sign 10{sup -6} m{sup 2}/s. Now the observed growing in the thermal diffusivity must be related to the change in the phases contained in the nitrided layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Diffusion of n-type dopants in germanium

Germanium is being actively considered by the semiconductor community as a mainstream material for nanoelectronic applications. Germanium has advantageous materials properties; however, its dopant-defect interactions are less understood as compared to the mainstream material, silicon. The understanding of self- and dopant diffusion is essential to form well defined doped regions. Although p-type dopants such as boron exhibit limited diffusion, n-type dopants such as phosphorous, arsenic, and antimony diffuse quickly via vacancy-mediated diffusion mechanisms. In the present review, we mainly focus on the impact of intrinsic defects on the diffusion mechanisms of donor atoms and point defect engineering strategies to restrain donor atom diffusion and to enhance their electrical activation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Diffusion-assisted selective dynamical recoupling: A new approach to measure background gradients in magnetic resonance

Dynamical decoupling, a generalization of the original NMR spin-echo sequence, is becoming increasingly relevant as a tool for reducing decoherence in quantum systems. Such sequences apply non-equidistant refocusing pulses for optimizing the coupling between systems, and environmental fluctuations characterized by a given noise spectrum. One such sequence, dubbed Selective Dynamical Recoupling (SDR) [P. E. S. Smith, G. Bensky, G. A. Álvarez, G. Kurizki, and L. Frydman, Proc. Natl. Acad. Sci. 109, 5958 (2012)], allows one to coherently reintroduce diffusion decoherence effects driven by fluctuations arising from restricted molecular diffusion [G. A. Álvarez, N. Shemesh, and L. Frydman, Phys. Rev. Lett. 111, 080404 (2013)]. The fully-refocused, constant-time, and constant-number-of-pulses nature of SDR also allows one to filter out “intrinsic” T{sub 1} and T{sub 2} weightings, as well as pulse errors acting as additional sources of decoherence. This article explores such features when the fluctuations are now driven by unrestricted molecular diffusion. In particular, we show that diffusion-driven SDR can be exploited to investigate the decoherence arising from the frequency fluctuations imposed by internal gradients. As a result, SDR presents a unique way of probing and characterizing these internal magnetic fields, given an a priori known free diffusion coefficient. This has important implications in studies of structured systems, including porous media and live tissues, where the internal gradients may serve as fingerprints for the system's composition or structure. The principles of this method, along with full analytical solutions for the unrestricted diffusion-driven modulation of the SDR signal, are presented. The potential of this approach is demonstrated with the generation of a novel source of MRI contrast, based on the background gradients active in an ex vivo mouse brain. Additional features and limitations of this new method are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗