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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Measurement-induced multipartite-entanglement regimes in collective spin systems

We study the competing effects of collective generalized measurements and interaction-induced scrambling in the dynamics of an ensemble of spin-1/2 particles at the level of quantum trajectories. This setup can be considered as analogous to the one leading to measurement-induced transitions in quantum circuits. We show that the interplay between collective unitary dynamics and measurements leads to three regimes of the average Quantum Fisher Information (QFI), which is a witness of multipartite entanglement, as a function of the monitoring strength. While both weak and strong measurements lead to extensive QFI density (i.e., individual quantum trajectories yield states displaying Heisenberg scaling), an intermediate regime of classical-like states emerges for all system sizes where the measurement effectively competes with the scrambling dynamics and precludes the development of quantum correlations, leading to sub-Heisenberg-limited states. We characterize these regimes and the crossovers between them using numerical and analytical tools, and discuss the connections between our findings, entanglement phases in monitored many-body systems, and the quantum-to-classical transition.

Physics↗
DOE OSTI2023

Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian

Here simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of truncated TD-EOM-CC methods [represented in this work by TD-EOM-CC with single and double excitations (TD-EOM-CCSD)], where unphysical spectroscopic features can emerge. Specifically, we explore driven resonant electronic excitations in magnesium fluoride in the proximity of an avoided crossing. Near the avoided crossing, the CCSD similarity-transformed Hamiltonian is defective, meaning that it has complex eigenvalues, and oscillator strengths may take on negative values. When an external field is applied to drive transitions to states exhibiting these traits, unphysical dynamics are observed. For example, the stationary states that make up the time-dependent state acquire populations that can be negative, exceed one, or even complex-valued.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum dynamics simulations of the 2D spectroscopy for exciton polaritons

We develop an accurate and numerically efficient non-adiabatic path-integral approach to simulate the non-linear spectroscopy of exciton–polariton systems. This approach is based on the partial linearized density matrix approach to model the exciton dynamics with explicit propagation of the phonon bath environment, combined with a stochastic Lindblad dynamics approach to model the cavity loss dynamics. Through simulating both linear and polariton two-dimensional electronic spectra, we systematically investigate how light–matter coupling strength and cavity loss rate influence the optical response signal. Our results confirm the polaron decoupling effect, which is the reduced exciton–phonon coupling among polariton states due to the strong light–matter interactions. We further demonstrate that the polariton coherence time can be significantly prolonged compared to the electronic coherence outside the cavity.

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

Dynamic operation of metal-supported solid oxide electrolysis cells

Symmetric-structure metal-supported solid oxide fuel cells and electrolysis cells (MS-SOFCs, MS-SOECs) offer several advantages over conventional solid oxide cells, including the use of inexpensive materials, high mechanical strength, and rapid ramp-up ability. Aggressive operation of MS-SOCs in fuel cell mode is well-established, including extremely fast start-up, redox tolerance, and imbalanced pressure. Here, we extend dynamic operation to MS-SOCs in SOEC mode with high steam content for both small button cells and a large rectangular cell, including: steam cycling, thermal cycling, redox cycling and power cycling. Steam cycling entailed switching between 3:97 and 50:50 steam:hydrogen ratio. For thermal cycling, the temperature was rapidly varied between 150°C and 700°C for 50 cycles. Redox cycling involved switching the steam side gas between 50 % humidified H 2 and 50 % humidified N 2 for 5 cycles. Power cycling was performed by operating the cell under variable current density, resulting in cell voltage between 1.3V and 2.8V. Degradation rates for each testing strategy were compared to a baseline cell, and found to be similar. In conclusion, the excellent tolerance to dynamic operation increases confidence that MS-SOECs will be compatible with dynamic or intermittent renewable resources.

08 HYDROGEN↗
DOE OSTI2022

Insensitivity of a turbulent laser-plasma dynamo to initial conditions

It has recently been demonstrated experimentally that a turbulent plasma created by the collision of two inhomogeneous, asymmetric, weakly magnetized, laser-produced plasma jets can generate strong stochastic magnetic fields via the small-scale turbulent dynamo mechanism, provided the magnetic Reynolds number of the plasma is sufficiently large. In this paper, we compare such a plasma with one arising from two pre-magnetized plasma jets whose creation is identical save for the addition of a strong external magnetic field imposed by a pulsed magnetic field generator. We investigate the differences between the two turbulent systems using a Thomson-scattering diagnostic, x-ray self-emission imaging, and proton radiography. The Thomson-scattering spectra and x-ray images suggest that the external magnetic field has a limited effect on the plasma dynamics in the experiment. Although the external magnetic field induces collimation of the flows in the colliding plasma jets and although the initial strengths of the magnetic fields arising from the interaction between the colliding jets are significantly larger as a result of the external field, the energies and morphologies of the stochastic magnetic fields post-amplification are indistinguishable. We conclude that, for turbulent laser-plasmas with supercritical magnetic Reynolds numbers, the dynamo-amplified magnetic fields are determined by the turbulent dynamics rather than the seed fields or modest changes in the initial flow dynamics of the plasma, a finding consistent with theoretical expectations and simulations of turbulent dynamos.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Seal Strength Calculations for Low Mass DDT Vessel

Lawrence Livermore National Laboratory (LLNL) is collaborating with Colorado School of Mines (Mines), to field the first dynamic experiments on the 3-ring flash radiography system (3-ring). One set of experiments for 3-ring concerns the deflagration to detonation transition (DDT), within a sealed column of high-explosives. The high-explosive material is ignited at one end with a BK-80, an igniter made from Boron Potassium-Nitrate (BKNO 3 ). The initial deflagration reaction will increase the pressure in the sealed vessel, resulting in the formation of a dense "plug" of material ahead of the deflagration front. The transition to detonation is thought to be related to the plug formation. Previous experiments have been able to resolve the plug geometry, but only in a two dimensional radio-graph. 3-ring offers a novel diagnostic tool which could provide three dimensional density fields via few-view reconstruction algorithms and computed tomography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Using a recirculating anaerobic dynamic membrane bioreactor to treat hydrothermal liquefaction aqueous by-product

Hydrothermal liquefaction (HTL) has the potential to improve resource recovery at water resource recovery facilities (WRRF), but the production of a high-strength aqueous by-product (HTL-aq) is hampering HTL implementation. The formation of biofilms in anaerobic digestion have been shown to be useful when degrading recalcitrant compounds present in HTL-aq due to the promotion of direct interspecies electron transfer (DIET) and increase in the microbial activity of syntrophic and methanogenic populations. The Recirculating Anaerobic Dynamic Membrane Bioreactor (RAnDMBr) was able to degrade 65% of the chemical oxygen demand (COD) at 1.5 ± 0.2 g COD LR −1 day −1 and 5.6 ± 2.3 days producing 0.19 ± 0.02 LCH4 gCOD fed −1 . However, adding a solution rich in nutrients on a daily basis was necessary. The system presented microbial populations able to degrade aromatic compounds (i.e., Anaerolinaceae) to perform DIET and syntrophy (i.e., Syntrophus) and methanogens (i.e., Methanobacterium and Methanosarcina) with the biofilm having a higher relative abundance of methanogens than the suspended biomass. Increasing the organic loading rate to 2 g COD LR −1 day −1 caused inhibition in the system by accumulation of volatile fatty acids, probably due to an increase in phenol, N-heterocyclic and aromatic compounds. Overall, this research shows that the RAnDMBr can be used to treat HTL-aq in WRRF without inhibition at OLRs of 1.5 ± 0.2 g COD LR −1 day −1 or lower, making HTL-aq treatment more feasible. Future research should focus co-digestion of HTL-aq with a co-substrate rich in nutrients and on fouling mitigation strategies that will allow to increase the recirculation ratio to promote advective substrate transport through the biofilm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Deformation behavior of crystalline/amorphous Al-Si nanocomposites with nanolaminate or nanofibrous microstructures

Deformation mechanisms in sputter-deposited crystalline Al/amorphous Si nanocomposites with nanolaminate or nanofibrous morphology are characterized by nanoindentation, micropillar compression testing and transmission electron microscopy (TEM). The nanofibrous composite having crystalline Al nanofibers with ~40–50 nm in length and 15–20 nm in diameter embedded in amorphous Si exhibits strain hardening to a maximum flow stress of 2.9 GPa and no shear band (SB) formation in compression up to plastic strain exceeding 24%. On the other hand, nanolaminate composite that is composed of 80 nm crystalline Al layers and 20 nm amorphous Si layers exhibits catastrophic SBs starting at plastic strains in the range of 5–10%. Cross-sectional TEM of the deformed samples reveals a high density of stacking faults and twin boundaries in Al nanofibers and no microshear bands in the nanofibrous composite, suggesting plastic deformation in amorphous Si phase and crystalline Al nanofibers. Further, molecular dynamics simulations revealed that the plastic deformation in amorphous Si phase in the cosputtered films could be favored by the decrease in flow strength of amorphous Si with increasing Al solute concentration trapped in Si.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Plastic homogeneity in nanoscale heterostructured binary and multicomponent metallic eutectics: An overview

Heterostructured materials comprised of relatively soft/hard disparate phases typically exhibit composite strengthening but lack plastic deformability at ambient temperatures. However, heterostructured systems comprised of nanoscale phases can simultaneously enhance yield strength and strain hardening, thereby promoting uniform distribution of plastic flow. In this review, the atomic-scale deformation mechanisms in model systems of eutectic alloys, Al-Al 2 Cu and Al-Si, refined to nanoscales via laser rapid solidification are discussed, and compared with literature on multi-component (high entropy) eutectics such as Ni-Al-Fe-based with Cr and/or Co additions. The nano-lamellar Al-Al 2 Cu structures exhibit unit defect mechanisms not reported in monolithic Al 2 Cu intermetallic: localized shear on {0 1 1} and shear-induced faults on {1 2 1} planes, constrained by closely-spaced dislocation arrays in Al confined by Al/Al 2 Cu interfaces. The unexpected plasticity mechanisms are enabled by slip continuity in nanoscale Al-Al 2 Cu eutectics associated with the orientation relationship and interface habit planes. In nano-fibrous Al-Si eutectic, tensile ductility at strength approaching 600 MPa is observed resulting from dislocation plasticity in the nano-Al channels and cracking in Si nanofibers. Molecular dynamics simulations show that Al dislocations easily cross-slip (screw) or climb (edge) along Al-Si interfaces, making slip transmission difficult. The propagation of nano-cracks is suppressed by surrounding strain hardening Al, retaining good ductility of the sample, in spite of lack of direct slip transmission. Finally, the critical unit mechanisms of slip transmission and interface-enabled plasticity observed in nanoscale eutectic binary systems can also explain the strength-ductility relationship in multi-component eutectics and homogeneously distributed plastic flow with increasing microstructural heterogeneity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Boron Nitride-Driven Strengthening of Aluminum Composites via Friction Stir Processing

Friction stir welding and processing (FSW/P) has emerged as an effective solid-state joining technique for fabricating metal matrix composites (MMCs), offering improved mechanical properties through refined microstructural evolution. In this study, an aluminum-boron nitride nanoparticle (Al-BNNP) composite was synthesized via FSW, and its indentation-based mechanical properties were systematically evaluated. Microhardness mapping across the weld cross-section revealed a progressive increase in hardness toward the stir zone (SZ), attributed to severe plastic deformation, dynamic recrystallization (DRX), and the reinforcing effect of BNNPs. Profilometry-based indentation plastometry (PIP) inferred yield strength (YS) demonstrates a 47.8% increase compared to the base metal (BM) and a 75% improvement compared to FSP pure aluminum reported in literature. This enhancement is attributed to strengthening mechanisms, including grain boundary pinning, load transfer, and increased dislocation density. The strain rate sensitivity (SRS) measurements at the nanoscale demonstrated a substantial decrease in the SZ, correlated with ultrafine grain structures and strong BNNP-matrix interactions. Activation volume analysis revealed a significant reduction in the SZ, suggesting that dislocation motion is increasingly restricted by dislocation-dislocation and dislocation-particle interactions. These findings suggest that incorporating BNNPs in FSW/P enables tailoring the microstructure without thermal degradation of the secondary particles, thereby significantly enhancing the mechanical performance of aluminum composites, particularly for structural applications in aerospace and automotive industries.

Aluminum↗
DOE OSTI2021

Ultrahigh thermal conductivity in three-dimensional covalent organic frameworks

Covalent organic frameworks (COFs) are a new, growing class of crystalline polymers with exceptional characteristics such as low density, mechanical strength, and flexibility. Taking three-dimensional (3D) COF-300 derivatives as an example, we apply molecular dynamics simulations to show that ultrahigh thermal conductivity (>15 W/(mK)) is achieved at a pore size of d = 0.63 nm. This is the first observation of such an outstanding intrinsic thermal conductivity of a 3D polymer in all directions. Further temperature-dependent thermal conductivity calculations and X-ray diffraction (XRD) patterns highlight the importance of maintaining microscopic order for a large thermal conductivity. We also demonstrate that the tunability and anisotropy in COFs provide sufficient room to engineer and obtain desired thermal conductivity. These findings provide a fundamental understanding of structure-thermal conductivity relation in COFs and shine a light on high-thermal-conductivity COFs for thermal management applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Collective effect of thermal plumes on temperature fluctuations in a closed Rayleigh–Benard convection cell

Here, we report a systematic study of the collective effect of thermal plumes on the probability density function (PDF) P(δT) of temperature fluctuations δT(t) in turbulent Rayleigh-Benard convection. By decomposing δT(t) into four basic fluctuation modes associated with single and multiple warm and cold plumes and a turbulent background, we derive an analytic form of P(δT) based on the convolutions of the five independent modes. To test the derived form of P(δT) in the multiple-plume regions, where the thermal plumes are heavily populated, we conduct time series measurements of temperature fluctuations in two convection cells; one is a vertical thin disk and the other is an upright cylinder of aspect ratio unity. For a given normalized position in most regions of the convection cell, all of the measured PDFs P(δT) for different Rayleigh numbers fall onto a single master curve, once δT is normalized by its rms value σ T . It is found that the measured P(δT / σT ) at different locations along the symmetric horizontal and vertical axes of the convection cells can all be well described by the derived form of P(δT / σT ). The fitted values of the parameters associated with the number of plumes in multiple plume clusters and their relative strengths and degrees of intermittency are closely linked to the spatial distribution of thermal plumes and local dynamics of the large-scale circulation in a closed convection cell. Our work thus provides a unified theoretical approach for understanding scalar PDFs in a turbulent field, which is very useful not only for the present study but also for the study of many turbulent mixing problems of practical interest.

42 ENGINEERING↗
DOE OSTI2022

Clogging, diode and collective effects of skyrmions in funnel geometries

Abstract Using a particle-based model, we examine the collective dynamics of skyrmions interacting with a funnel potential under dc driving as the skyrmion density and relative strength of the Magnus and damping terms are varied. For driving in the easy direction, we find that increasing the skyrmion density reduces the average skyrmion velocity due to jamming of skyrmions near the funnel opening, while the Magnus force causes skyrmions to accumulate on one side of the funnel array. For driving in the hard direction, there is a critical skyrmion density below which the skyrmions become trapped. Above this critical value, a clogging effect appears with multiple depinning and repinning states where the skyrmions can rearrange into different clogged configurations, while at higher drives, the velocity-force curves become continuous. When skyrmions pile up near the funnel opening, the effective size of the opening is reduced and the passage of other skyrmions is blocked by the repulsive skyrmion–skyrmion interactions. We observe a strong diode effect in which the critical depinning force is higher and the velocity response is smaller for hard direction driving. As the ratio of Magnus force to dissipative term is varied, the skyrmion velocity varies in a non-linear and non-monotonic way due to the pile up of skyrmions on one side of the funnels. At high Magnus forces, the clogging effect for hard direction driving is diminished.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Lowest-energy broad 𝛼-cluster resonances in 19 F

There is strong astrophysical interest in the structure of 19 F states near the α-decay threshold, as their properties are important for understanding the development of α clustering in the 20 Ne region. The emergence of clustered states, and more generally of states that couple strongly to reaction channels near their decay thresholds, is also a topic of current interest in theoretical nuclear physics. In this work, we determine the parameters of broad low-spin states in 19 F near the α-decay threshold and present a theoretical study of these states. The analysis is restricted to ℓ = 0 and 1 resonances in the α + 15 N system close to the α threshold in 19 F. Excitation functions for 15 N(α,α) elastic scattering were measured using the Thick Target Inverse Kinematics (TTIK) method, and these new data, together with older high–energy-resolution measurements, were analyzed within the R-matrix framework. The nuclear structure of 19 F was calculated using configuration-interaction methods with a recently developed effective interaction Hamiltonian. As a result, we identify a sequence of α-cluster resonances in 19 F and map the distribution of clustering strength, which is relevant for astrophysical reaction modeling and for the theoretical understanding of many-body dynamics and the emergence of clustering in loosely bound or unstable nuclei. Furthermore, the work advances theoretical insight into the origins of clustering and highlights open questions for future theoretical and experimental studies.

19F↗
DOE OSTI2021

On the three-dimensional spatial correlations of curved dislocation systems

Abstract Coarse-grained descriptions of dislocation motion in crystalline metals inherently represent a loss of information regarding dislocation-dislocation interactions. In the present work, we consider a coarse-graining framework capable of re-capturing these interactions by means of the dislocation-dislocation correlation functions. The framework depends on a convolution length to define slip-system-specific dislocation densities. Following a statistical definition of this coarse-graining process, we define a spatial correlation function which will allow the arrangement of the discrete line system at two points—and thus the strength of their interactions at short range—to be recaptured into a mean field description of dislocation dynamics. Through a statistical homogeneity argument, we present a method of evaluating this correlation function from discrete dislocation dynamics simulations. Finally, results of this evaluation are shown in the form of the correlation of dislocation densities on the same slip-system. These correlation functions are seen to depend weakly on plastic strain, and in turn, the dislocation density, but are seen to depend strongly on the convolution length. Implications of these correlation functions in regard to continuum dislocation dynamics as well as future directions of investigation are also discussed.

Anderson, Joseph Pierre (ORCID:0000000329760903)↗
DOE OSTI2022

Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination

3D-printing is an emerging method for manufacturing polyamide (PA) reserve osmosis (RO) membranes for water treatment and desalination, which can precisely control membrane structural properties, such as thickness, roughness, and resolution. However, the synthesis-structure (i.e., degree of cross-linking (DC), m-phenylenediamine/trimesoyl chloride (MPD/TMC) ratio, and membrane thickness) to property (permeability and water-salt selectivity) relationships for these membranes has not been well understood. At the same time, a microscopic understanding of the physical mechanism of water and salt transport is needed to guide the design of high-performance 3D-printed membranes and improve the printing efficiency. Furthermore, the atomic-scale transport features and energetics of water and salt ions are studied at high pressure for the 3D-printed PA RO membranes with the different DCs and MPD/TMC ratios through non-equilibrium molecular dynamics (NEMD) simulations. Factoring in membrane structure properties, rejection ratio of salt ions and pressure-dependent water flux, 3D-printed PA membranes having an MPD/TMC ratio of 3.0:2.0 and a DC between 80%~90% attains ideal performance: high water flux, high rejection of salt ions, and excellent structural integrity. Mechanistically, water permeability for highly cross-linked PA RO membranes depends on the temporary on-and-off channels that allow water molecules to jump from one cavity to another at high pressure. In addition, higher pressures cause rapid compaction of PA membranes’ free volume and membrane thickness. Membrane failure at high pressure is determined by the DC and MPD/TMC ratios-dependent compressive yield strength. In short, these findings provide physical insights for optimizing existing PA membranes and designing next-generation desalination membranes at the molecular level.

3D-printed PA RO membrane↗
DOE OSTI2026

Online multi-objective Bayesian optimization of injection efficiency and beam lifetime with skew quadrupoles at NSLS-II

At NSLS-II, the vertical emittance of electron beam is typically blown up to ~30 pm with a coupling wave to increase beam lifetime during user operation. As more and more insertion devices are added to the storage ring, injection efficiency to the ring drops noticeably in certain machine states, apparently due to degraded dynamic apertures. To help alleviate this issue, we have recently performed online multi-objective Bayesian optimization to increase injection efficiency while maintaining beam lifetime, by adjusting the strengths of 15 skew quadrupoles in non-dispersive sections. We report the results of this optimization effort.

Hidaka, Yoshiteru [Brookhaven]↗