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At least 469 records · Page 26

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DOE OSTI2021

Single molecule characterization of anomalous transport in a thin, anisotropic film

Here, the diffusion of small, charged molecules incorporated in an anisotropic polyelectrolyte multilayers (PEMs) was tracked in three dimensions by combining single-molecule fluorescence localization (to characterize lateral diffusion) with Förster resonance energy transfer (FRET) between diffusing molecules and the supporting surface (to measure diffusion in the surface-normal direction). Analysis of the surface-normal diffusion required model-based statistical analysis to account for the inherently noisy FRET signal. Combining these distinct single-molecule methods, which are inherently sensitive to different length scales, permitted simultaneous characterization of severely anisotropic diffusion, which was more than three orders of magnitude slower in the surface-normal direction. We hypothesize that the anomalously slow surface-normal diffusion was related to the periodic distribution of charge in the PEM, which created electrostatic barriers. The motion was strongly subdiffusive, with anomalous temporal scaling exponents in lateral and normal directions, suggesting a connection to the transient, random fractal conformation of polymer chains in the film’s matrix.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Investigation of ion irradiation effects on mineral analogues of concrete aggregates

Irradiation can cause prominent damage to reactor concrete aggregates leading to amorphization, strength and modulus decrease, radiation induced volume expansion (RIVE) and micro-cracking, which limits their long-term performance. Here, to develop an improved understanding of irradiation effects in concrete, three mineral analogues of concrete aggregates (limestone, marble and quartzite) were irradiated by 5.5 MeV He ions and 13 MeV Ni ions to surface doses of 0.011 displacements per atom (dpa) and 0.23 dpa, respectively, at room temperature. The two different ion species allow irradiation spectrum effects (ionizing and displacive) to be examined. Irradiation induced cracks were observed in He irradiated limestone and marble, and Ni irradiated quartzite. Full amorphization was observed in Ni irradiated quartzite with 14.3 % RIVE, and ∼25 % hardness and modulus decrease, while almost no change was observed in He irradiated quartzite except 4.35 % RIVE, revealing a possible ionization enhanced diffusion effect for high energy light ions. Furthermore, partial amorphization was observed in Ni irradiated marble and limestone matrix with a 12 % hardness decrease in marble while no amorphization was observed for He irradiation with a 20 % hardness increase in limestone matrix. The role of knock-on damage and irradiation spectrum on amorphization, volumetric expansion and mechanical property changes are discussed. Moreover, the onset and critical doses for amorphization and RIVE in quartz are obtained for ion irradiations at room temperature. The dose dependence of RIVE exhibits a delay compared to the amorphization behavior. The superior irradiation resistance of calcite phase compared to quartz phase implies there could be advantages to using calcareous aggregates and lowering the usage of siliceous aggregates for concrete in nuclear power plants for extended operation beyond 60 years. However, other effects such as corrosion, aging and reactions during severe accidents should also be considered, and further investigations are needed.

Amorphous↗

DOE OSTI2021

Moisture-induced autonomous surface potential oscillations for energy harvesting

A variety of autonomous oscillations in nature such as heartbeats and some biochemical reactions have been widely studied and utilized for applications in the fields of bioscience and engineering. Here, we report a unique phenomenon of moisture-induced electrical potential oscillations on polymers, poly([2-(methacryloyloxy)ethyl] dimethyl-(3-sulfopropyl) ammonium hydroxide-co-acrylic acid), during the diffusion of water molecules. Chemical reactions are modeled by kinetic simulations while system dynamic equations and the stability matrix are analyzed to show the chaotic nature of the system which oscillates with hidden attractors to induce the autonomous surface potential oscillation. Using moisture in the ambient environment as the activation source, this self-excited chemoelectrical reaction could have broad influences and usages in surface-reaction based devices and systems. As a proof-of-concept demonstration, an energy harvester is constructed and achieved the continuous energy production for more than 15,000 seconds with an energy density of 16.8 mJ/cm 2 . A 2-Volts output voltage has been produced to power a liquid crystal display toward practical applications with five energy harvesters connected in series.

42 ENGINEERING↗

DOE OSTI2022

Quantification of electron correlation for approximate quantum calculations

State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable computational cost to solve the many-body Schrödinger equation. By far, the most common property used to assess accuracy has been the total energy; however, total energies do not give a complete picture of electron correlation. In this work, we assess the von Neumann entropy of the one-particle reduced density matrix (1-RDM) to compare selected configuration interaction (CI), coupled cluster, variational Monte Carlo, and fixed-node diffusion Monte Carlo for benchmark hydrogen chains. A new algorithm, the circle reject method, is presented, which improves the efficiency of evaluating the von Neumann entropy using quantum Monte Carlo by several orders of magnitude. The von Neumann entropy of the 1-RDM and the eigenvalues of the 1-RDM are shown to distinguish between the dynamic correlation introduced by the Jastrow and the static correlation introduced by determinants with large weights, confirming some of the lore in the field concerning the difference between the selected CI and Slater–Jastrow wave functions.

Chemistry↗

DOE OSTI2016

In Situ Ramp Anneal X-ray Diffraction Study of Atomic Layer Deposited Ultrathin TaN and Ta 1-x Al x N y Films for Cu Diffusion Barrier Applications

Ultrathin TaN and Ta 1-x Al x N y films with x = 0.21 to 0.88 were deposited by atomic layer deposition (ALD) and evaluated for Cu diffusion barrier effectiveness compared to physical vapor deposition (PVD) grown TaN. Cu diffusion barrier effectiveness was investigated using in-situ ramp anneal synchrotron X-ray diffraction (XRD) on Cu/1.8 nm barrier/Si stacks. A Kissinger-like analysis was used to assess the kinetics of Cu 3 Si formation and determine the effective activation energy (E a ) for Cu silicidation. Compared to the stack with a PVD TaN barrier, the stacks with the ALD films exhibited a higher crystallization temperature (T c ) for Cu silicidation. The Ea values of Cu 3 Si formation for stacks with the ALD films were close to the reported value for grain boundary diffusion of Cu whereas the Ea of Cu 3 Si formation for the stack with PVD TaN is closer to the reported value for lattice diffusion. For 3 nm films, grazing incidence in-plane XRD showed evidence of nanocrystallites in an amorphous matrix with broad peaks corresponding to high density cubic phase for the ALD grown films and lower density hexagonal phase for the PVD grown film further elucidating the difference in initial failure mechanisms due to differences in barrier crystallinity and associated phase.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Mechanical contact induced transformation from the amorphous to the crystalline state in metallic glass

Friction and wear tests were conducted with 3.2- and 6.4-millimeter-diameter aluminum oxide spheres sliding, in reciprocating motion, on a Fe67Co18B14Si1 metallic foil. Crystallites with a size range of 10 to 150 nanometers were produced on the wear surface of the amorphous alloy. A strong interaction between transition metals and metalloids such as silicon and boron results in strong segregation during repeated sliding, provides preferential transition metal-metalloid clustering in the amorphous alloy, and subsequently produces the diffused honeycomb structure formed by dark grey bands and primary crystals, that is, alpha-Fe in the matrix. Large plastic flow occurs on an amorphous alloy surface with sliding and the flow film of the alloy transfers to the aluminum oxide pin surface. Multiple slip bands due to shear deformation are observed on the side of the wear track. Two distinct types of wear debris were observed as a result of sliding: an alloy wear debris, and/or powdery-whiskery oxide debris.

Miyoshi, K.↗

NASA NTRS1983

Resin characterization in cured graphite fiber reinforced composites using diffuse reflectance-FTIR

The feasibility of using diffuse reflectance in combination with Fourier transform infrared spectroscopy to obtain information on cured graphite fiber reinforced polymeric matrix resin composites was investigated. Several graphite/epoxy, polysulfone, and polyimide composites exposed to thermal or radiation environments were examined. An experimental polyimide-sulfone adhesive tape was also studied during processing. In each case, significant changes in resin molecular structure was observed due to environmental exposure. These changes in molecular structure were correlated with previously observed changes in material properties providing new insights into material behavior.

Young, P. R.↗

NASA NTRS1984

Mechanical-contact-induced transformation from the amorphous to the partially crystalline state in metallic glass

Miyoshi, K.↗

NASA NTRS1984

Mechanical-contact-induced transformation from the amorphous to the partially crystalline state in metallic glass

Miyoshi, K.↗

DOE OSTI2023

Heat transfer module

A heat transfer module can include an envelope sealed to define an internal volume that contains a working fluid and a wick disposed on an internal surface of the envelope. The wick and envelope each has a first portion extending through an evaporator region and a second portion extending through adiabatic and condenser regions. The first portion of the wick is a metal hydride. The first portion of the envelope includes a metal liner surrounding the first portion of the wick, a first diffusion barrier layer disposed between the first portion of the wick and the metal liner, and a ceramic matrix composite cladding surrounding the metal liner. The second portions of the wick and envelope each includes a refractory metal and/or stainless steel.

Stauff, Nicolas E.↗

DOE OSTI2017

Analysis of non-diffuse characteristics of the seismic noise field in southern California based on correlations of neighbouring frequencies

Non-diffuse characteristics of the ambient seismic noise wavefield recorded at 154 broad-band stations in southern California are analysed by computing the correlation matrix of power spectral values at neighbouring frequencies. The similarities of the derived correlation matrices are compared by choosing a different reference station at a time. The data recorded by the different stations are classified into five groups using a hierarchical clustering algorithm based on the similarity of the correlation matrices. Stations belonging to different groups are clustered spatially in the Los Angeles basin, mountains and regions farther from the coast. The deviations from diffuse wavefield in the correlation matrices of representative stations from the five groups are inverted for dominant cross-frequency components. These are used to derive power spectral ratios of non-diffuse noise and fully diffuse noise. The similarity maps for different reference stations and the inverted cross-frequency components provide information on properties of the noise sources and propagation/scattering characteristics in the different regions.

58 GEOSCIENCES↗

DOE OSTI2017

The arbitrary order mimetic finite difference method for a diffusion equation with a non-symmetric diffusion tensor

Here, we present the arbitrary order mimetic finite difference (MFD) discretization for the diffusion equation with non-symmetric tensorial diffusion coefficient in a mixed formulation on general polygonal meshes. The diffusion tensor is assumed to be positive definite. The asymmetry of the diffusion tensor requires changes to the standard MFD construction. We also present new approach for the construction that guarantees positive definiteness of the non-symmetric mass matrix in the space of discrete velocities. The numerically observed convergence rate for the scalar quantity matches the predicted one in the case of the lowest order mimetic scheme. For higher orders schemes, we observed super-convergence by one order for the scalar variable which is consistent with the previously published result for a symmetric diffusion tensor. The new scheme was also tested on a time-dependent problem modeling the Hall effect in the resistive magnetohydrodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Effects of magnetic barriers on transport and magnetoresistance in a two-dimensional electronic device

We study theoretically the giant magnetoresistance (GMR) effect of 2-dimensional electron system (2DES) by the transfer matrix method. To produce the inhomogeneous magnetic field, two magnetic strips are pre-deposited on the surface of 2DES. In our work, we fix the magnetization M in one magnetic strip and adjust the tilting angle θ of magnetization in the other. The result shows that the electronic transmission and conductance vary significantly for different θ. The minimum conductance can be obtained at θ = π which corresponds to the magnetization anti-parallel alignment. The magnetoresistance ratio (MRR) calculation also indicates we would get the maximum in that case. Furthermore, we consider the magnetization M dependence of MRR in this work. When M increases, MRR peaks get higher and broader and more numbers of peaks can be observed. These results offer an alternative to get a tunable GMR device which can be controlled by adjusting the magnetization M and the magnetized angle θ.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Generalizable Porous Aromatic Framework‐Included Polymer Membranes for Diffusion‐Enhanced Gas Separations

Industrial separation processes account for 10-15% of global energy consumption. Membrane-based processes are less energy-intensive than traditional gas separation technologies; however, enhanced material separation performance and stability for numerous gas mixtures are needed for widespread industrial adoption. This work presents a generalizable strategy for preparing mixed-matrix gas separation membranes exceeding the performance upper bounds of existing polymer membranes for a wide variety of industrial gases. By incorporating robust porous aromatic framework (PAF) particles into various dense commercial polymer matrices, gas diffusivity and solubility can be enhanced. For diverse gas mixtures (e.g., CO2/N2, O2/N2, He/CH4, H2/N2, and C2H4/C2H6), the resulting composite membranes exhibit enhanced gas permeabilities-by as much as 520%-and largely unchanged selectivities even after 6 years of aging under simulated flue gas conditions. These improvements arise from the ultrahigh porosity, excellent chemical compatibility, and unique physicochemical properties of the embedded PAF particles. Functionalizing the PAFs with polyamines also enables composite membranes that achieve among the highest reported performances against plasticization, a common obstacle in commercializing gas separation membranes. Significantly, the PAF-1 particles are readily dispersible in various common membrane casting solvents, suggesting their broader utility as a filler for designing high-performance membranes for many industrial gas separations.

Uliana, Adam A↗

DOE OSTI2018

Inventory and Waste Characterization Status Report and OWL Update.

This report represents completion of milestone deliverable M2SF-18SNO10309013 "Inventory and Waste Characterization Status Report and OWL Update that reports on FY2018 activities for the work package (WP) SF-18SNO1030901. This report provides the detailed final information for completed FY2018 work activities for WP SF-18SN01030901, and a summary of priorities for FY2019. This status report on FY2018 activities includes evaluations of waste form characteristics and waste form performance models, updates to the OWL development, and descriptions of the two planned management processes for the OWL. Updates to the OWL include an updated user's guide, additions to the OWL database content for wastes and waste forms, results of the Beta testing and changes implemented from it. There are two processes being planned in FY2018, which will be implemented in FY2019. One process covers methods for interfacing with the DOE SNF DB (DOE 2007) at INL on the numerous entries for DOE managed SNF, and the other process covers the management of updates to, and version control/archiving of, the OWL database. In FY2018, we have pursued three studies to evaluate/redefine waste form characteristics and/or performance models. First characteristic isotopic ratios for various waste forms included in postclosure performance studies are being evaluated to delineate isotope ratio tags that quantitatively identify each particular waste form. This evaluation arose due to questions regarding the relative contributions of radionuclides from disparate waste forms in GDSA results, particularly, radionuclide contributions of DOE-managed SNF vs HLW glass. In our second study we are evaluating the bases of glass waste degradation rate models to the HIP calcine waste form. The HIP calcine may likely be a ceramic matrix material, with multiple ceramic phases with/without a glass phase. The ceramic phases are likely to have different degradation performance from the glass portion. The distribution of radionuclides among those various phases may also be a factor in the radionuclide release rates. Additionally, we have an ongoing investigation of the performance behavior of TRISO particle fuels and are developing a stochastic model for the degradation of those fuels that accounts for simultaneous corrosion of the silicon carbide (SiC) layer and radionuclide diffusion through it. The detailed model of the TRISO particles themselves, will be merged with models of the degradation behavior(s) of the graphite matrix (either prismatic compacts or spherical "pebbles") containing the particles and the hexagonal graphite elements holding the compacts.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Supernova-Explosion Mechanism Involving Neutrinos

A major part of the energy released upon the gravitational collapse of massive-star cores is carried away by neutrinos. Neutrinos play a crucial role in collapsing supernovae (SNe). At the present time, mathematical models of core-collapse SNe are based on multidimensional gas dynamics and thermonuclear reactions, whereas the neutrino transport is frequently treated in simplified way. An accurate analysis of neutrinos in a spherically symmetric gravitational collapse is performed on the basis of Boltzmann kinetic equations including all weak-interaction reactions with exact quantum-mechanical matrix elements. The role of multidimensional effects is studied bymeans of multidimensional gas dynamics allowing for the neutrino transport via diffusion treated by employing flux limiters. The possibility of largescale convection, which is of interest both from the point of view of explaining a type II supernova (SN) and from the point of view of implementing an experiment aimed at detecting possible energetic (≳10 MeV) neutrinos from an SN, is discussed. Thermonuclear burning leads to the explosion of a type I SN. A hot central region and the subsequent large-scale convection may also play an important role in the SN mechanism. If neutrinos and convection play a key role for a type II SN, then, in order to explain gamma radiation from product radioactive elements, convection is of importance in the case of SNe belonging to both types. In addition, convection may be important for bright type I SNe. Original methods are presented for multidimensional gas dynamics involving thermonuclear burning and for multitemperature gas dynamics involving radiative transfer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Anderson acceleration and application to the three-temperature energy equations

The Anderson acceleration method is an algorithm for accelerating the convergence of fixed-point iterations, including the Picard method. Anderson acceleration was first proposed in 1965 and, for some years, has been used successfully to accelerate the convergence of self-consistent field iterations in electronic-structure computations. Recently, the method has attracted growing attention in other application areas and among numerical analysts. Compared with a Newton-like method, an advantage of Anderson acceleration is that there is no need to form the Jacobian matrix. Thus the method is easy to implement. In this paper, an Anderson-accelerated Picard method is employed to solve the three-temperature energy equations, which are a type of strong nonlinear radiation-diffusion equations. Two strategies are used to improve the robustness of the Anderson acceleration method. One strategy is to adjust the iterates when necessary to satisfy the physical constraint. Another strategy is to monitor and, if necessary, reduce the matrix condition number of the least-squares problem in the Anderson-acceleration implementation so that numerical stability can be guaranteed. Numerical results show that the Anderson-accelerated Picard method can solve the three-temperature energy equations efficiently. Compared with the Picard method without acceleration, Anderson acceleration can reduce the number of iterations by at least half. A comparison between a Jacobian-free Newton–Krylov method, the Picard method, and the Anderson-accelerated Picard method is conducted in this paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Beyond fragmented dopant dynamics in quantum spin lattices: Robust localization and non-Gaussian diffusion

The motion of dopants in magnetic spin lattices has received tremendous attention for at least four decades due to its connection to high-temperature superconductivity. Despite these efforts, we lack a complete understanding of their behavior, especially out of the equilibrium and at nonzero temperatures. In this paper, we take a significant step towards a much deeper understanding based on state-of-the-art matrix-product-state calculations. In particular, we investigate the nonequilibrium dynamics of a dopant in two-leg 𝑡−𝐽 ladders with antiferromagnetic XXZ spin interactions. In the Ising limit, we find that the dopant is localized for all investigated nonzero temperatures due to an emergent disordered potential, with a localization length controlled by the underlying correlation length of the spin lattice, which increases exponentially with decreasing temperature. The dopant, hereby, only delocalizes asymptotically in the zero temperature limit. This greatly generalizes the localization effect discovered recently in Hilbert space fragmented models [Phys. Rev. Res. 6, 023325 (2024), SciPost Phys. Core 7, 054 (2024)]. In the presence of spin-exchange processes at rate 𝛼, the dopant diffuses with a diffusion coefficient, 𝐷 ℎ , depending nonmonotonically on 𝛼. It initially increases linearly as 𝐷 ℎ ∝ 𝛼 for 𝛼 ≪ 1 before dropping off as 𝛼 −1 for 𝛼 > 1. Moreover, we show that the underlying spin dynamics at infinite temperature behaves qualitatively the same, albeit with important quantitative differences. We substantiate these findings by showing that the dynamics features self-similar scaling behavior, which strongly deviates from the Gaussian behavior of regular diffusion, especially for weak spin exchange. Finally, we show that the diffusion coefficient 𝐷 ℎ follows an Arrhenius relation at high temperatures, whereby it is exponentially suppressed upon cooling.

Anomalous diffusion↗