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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Retrieval of Transuranic Drums with Deflagration to Detonation Potential from a Vault at the Oak Ridge National Laboratory - 20207

During the final phase of a long-term project, a total of 80 TRU waste drums at ORNL have been retrieved from a below-grade storage vault in which they have remained untouched for about 25 years. The drums, which house material generated from past ORNL operations, are now stored and ready for eventual transfer to the Transuranic Waste Processing Center, located on Highway 95 in Oak Ridge. The Transuranic Waste Processing Center will process and ship the drums to WIPP in Carlsbad, New Mexico, for disposal. Workers lifted the drums one-by-one from the underground storage vault with a 110-ton crane over a one-week period in October 2017. Although the physical work was performed in one week, years of detailed planning preceded the fieldwork. A key obstacle needed to be overcome before the project could safely proceed. This obstacle involved the need to ensure controls were developed for the Deflagration to Detonation Transition (DDT) potential. DDT refers to a phenomenon in ignitable mixtures of a flammable gas and air (or oxygen) when a sudden transition takes place from a deflagration type of combustion to a detonation type of explosion. Basically, these drums, under certain circumstances, have a potential to detonate and overpressurize. Extensive analysis of the drums verified that detonation, while unlikely, was possible. Of the total 103 drums that were retrieved or moved in preparation for retrieval, 18 had DDT potential. Extensive security requirements were also necessary, due to the nature of the material, and this added another layer of complexity to the fieldwork. Prior to retrieving the drums from the underground storage vault, space needed to be made for them within the various above-grade facilities. Inventory and security requirements dictated what could be stored where, and the first step of the field work involved a number of drum movements in preparation for storage of the newly retrieved drums. This effort involved moving 21 drums already in the storage area to facilitate the addition of the newly retrieved ones. The retrieval project required a total of 107 critical lifts using the 110-ton crane, under 3 critical lift plans. The TRU waste storage facility is a Category 2 Nuclear Facility and is managed under an extensive Documented Safety Analysis. The TRU retrieval project was conducted in accordance with DOE Order 425.1D and included three Implementation Verification Reviews, two Management Assessments, one Readiness Assessment, and seven mock-ups in preparation for the field work. Despite being stored for 25 years, the drums were in good shape due to the integrity of the facilities where the drums were stored. Of the 80 drums that were retrieved, 12 were placed in special containers called 'overpacks' based on their content. The drums were removed safely and without incident, thanks to a lot of preparation and the efforts of a highly skilled team. Lessons learned through the DDT control development and the drum retrieval and overpacking process could be beneficial to others having to manage similar drums of TRU waste. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Hardness Prediction by Incorporating Heat Transfer and Molten Pool Fluid Flow in a Multi-pass, Multi-layer Weld for Onsite Repair of Grade 91 steel

Introduction: In the current fleet of fossil-fired power plants, creep strength enhanced ferritic steels (CSEF) are used to sustain the harsh service conditions. Enhanced properties of Grade 91 steel result from tempered martensite with a fine distribution of MX and M23C6 carbides. Grade 91 steel is subjected to onsite welding repair to remedy their degradation due to extreme service condition. Knowledge of weld repairability of these steels, such as as-welded hardness distribution, is essential to establishing sound repair procedures. Experimental trial and error tests can consume a lot of time as many welding variables need to be studied. For numerical modelling, most of the multi-pass multi-layer models are based on finite element method, which are limited to solve the heat conduction equation and ignore convective heat transfer due to melt flow. Moreover, the mesh has to be pre-built based on a known or assumed weld cross-section geometry. These finite element based models thus have limited predictive capability as defects are not considered and nugget size are pre-assumed. This research aims at developing a thermal and microstructure evolution model incorporating molten pool dynamics in a multi-pass multi-layer material deposition to predict the as-welded hardness distribution. Technical Approach: All the thermal, physical, and metallurgical properties of Grade 91 as a function of temperature are collected from the literature and inputted into the thermo-fluid model based on Flow-3D, a computational fluid dynamics software. A multi-pass, multi-layer material deposition is simulated where the melting of filler wire into the molten pool is directly considered based on the volume of fluid (VOF) method. The flow behaviour of the molten pool is used to understand the formation of deposition geometry and defects. The temperature profiles during the multi-pass, multi-layer welding are calculated. The results computed using the new model are compared against the experimental data of fusion zone geometry and thermal cycles. Hardness prediction in the heat-affected zone (HAZ) are made using Johnson-Mehl-Avrami (JMA) equation for solid-state phase transformation kinetics. The JMA parameters are extracted from the experimental data available in the literature. For comparison, a standard finite element heat conduction model is also developed to predict the thermal cycles and hardness distribution in the multi-pass, multi-layer weld. Expected Result: Results obtained using the molten pool dynamic simulation versus the finite element heat conduction model are compared. Specifically, the effects of convective heat transfer on the accuracy of the calculated thermal history, bead shape and size, and HAZ hardness distribution are examined.

Modeling, Grade 91 steel, Multi-pass multi-layer d↗
DOE OSTI2026

Angular momentum of vacuum bubbles in a first-order phase transition

The formation of primordial black holes (PBHs) during a first-order phase transition (FOPT) in a dark sector has been of recent interest. A quantity that characterizes a black hole is its spin. We carry out the first step towards determining the spin of such PBHs, by calculating the spin of spherical false vacuum bubbles induced by cosmological perturbations. The angular momentum is given by the product of density and velocity perturbations. We carefully track the evolution of background quantities and calculate the transfer functions during the FOPT. We find that the dimensionless spin parameter s = J /(G N M 2 ) of false vacuum bubbles of mass M and angular momentum J , take a wide range of values from 𝒪(10 -5 ) to 𝒪(10) for FOPTs between 10 keV and 100 GeV and a dark sector that is 0.1 to 0.4 times cooler than the visible sector. We also find a scaling relation between the root-mean-square value of the spin, the FOPT time scale, the bubble wall velocity, and the dark sector-to-visible sector temperature ratio.

cosmological phase transitions↗
DOE OSTI2021

Polarizable Water Potential Derived from a Model Electron Density

A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an ab initio energy decomposition, while providing a level of accuracy comparable or superior to previous polarizable atomic multipole force fields. The HIPPO water model serves as a cornerstone around which similarly detailed physics-based models can be developed for additional molecular species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Role of Polycyclic Aromatic Alkylammonium Cations in Tuning the Electronic Properties and Band Alignment of Two-Dimensional Hybrid Perovskite Semiconductors

Two-dimensional hybrid organic–inorganic perovskites (HOIPs) have recently drawn intense attention as potential photovoltaic materials. However, n = 1 two-dimensional (2D) HOIPs face the challenge of low conductivity between the inorganic layers, leading to unsatisfactory device performance. Interestingly, 2D HOIPs employing π-conjugated molecules as organic moieties show energy and charge transfers between organic and inorganic layers, indicating potentially efficient carrier transport for photovoltaic applications. Nevertheless, the development of 2D HOIP-based solar cells especially utilizing polycyclic aromatic alkylammonium as cations is in its infancy. Herein, we investigated the electronic structure and band alignment of a series of n = 1 2D Ruddlesden–Popper (RP) phase HOIPs containing different polycyclic aromatic groups and alkyl chains, based on density functional theory calculations. We find that the polycyclic aromatic group plays an important role in controlling the functionality of 2D HOIPs by directly modifying band-edge states, and the band alignment at the organic–inorganic interface can be designed to promote either exciton trapping or dissociation for light-emitting or photovoltaic applications, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Control of plasmons in topological insulators via local perturbations

Here, we use a fully quantum mechanical approach to demonstrate control of plasmonic excitations in prototype models of topological insulators by molecule-scale perturbations. Strongly localized surface plasmons are present in the host systems, arising from the topologically nontrivial single-particle edge states. A numerical evaluation of the random phase approximation equations for the perturbed systems reveals how the positions and the internal electronic structure of the added molecules affect the degeneracy of the locally confined collective excitations, i.e., shifting the plasmonic energies of the host system and changing their spatial charge density profile. In particular, we identify conditions under which significant charge transfer from the host system to the added molecules occurs. Furthermore, the induced field energy density in the perturbed topological systems due to external electric fields is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A Novel Three-Phase Oak Ridge AC / AC Converter for Wireless Mobility Energy Storage System (WMESS) Connectivity

In this study, a novel three-phase Oak Ridge ac to ac converter is introduced for wireless mobility energy storage system (WMESS) applications for grid support or ancillary service applications. The proposed topology can be used in bidirectional operation between ac grid and ac terminals of energy storage (output of the ESS inverter) by accomplishing unity power factor. Inherent merit of the technology is that it can directly merge ac input 60 Hz grid frequency with the high frequency by superimposing them with the Oak Ridge Converter (ORC) and through the wireless coils. Theoretical and simulation results are provided for 10 kW output power. The functionality of the proposed three-phase system is demonstrated with the coupling coils separated by 6 inches of air gap with the input / output of 277 V AC,RMS . The system overall design is presented, and simulation results demonstrate achieving 3% current total harmonic distortion (THD) and 0.99 power factor (PF) at full load of 10 kW wireless power transfer.

Asa, Erdem↗
DOE OSTI2020

Coupling buried etalon layers to an engraved metasurface for durable and large-aperture meta-optics

Many optical applications that could potentially benefit from the design flexibility provided by the metasurface approach are being prohibited by the limited scalability of the fabrication and the robustness of the end-result structures when using a resonant meta-elements-based approach. In this study, an alternative demonstrated approach with superior scalability and robustness is substrate-engraved metasurfaces, based on medium mixing homogenization, yet it suffers from very limited optical response. Here we propose advancing this approach by coupling the metasurface with buried etalon layers, leading to enhancement in the optical response. A transfer matrix analysis is used to study the parameter space, predicting that the patterned reflectance values range of a beam shaper could be raised from only 4% to 30% when the metasurface is engraved in silica, and even up to 66% when engraved into higher-index oxides. Using the method proposed here, the phase difference range across the metasurface could be increased by 0.4 radians beyond the range achievable by a metasurface engraved in silica and could reach even higher values when embedded in higher-index materials. Full-wave numerical simulations are used to demonstrate a cylindrical metareflector and a metalens, further validating the analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Imaginary admittance and charge transfer resistance correlate to the physiological status of Shewanella oneidensis cultures in real time

Monitoring microbial activity is essential for industrial and environmental applications to proceed efficiently. To minimize time and labor-intensive monitoring, a new paradigm is required for in-situ, real time analysis. Since bioconversion of organics is accomplished by microorganisms through the oxidation of feedstocks linked to the reduction of electron acceptors, microorganisms can be viewed as electrochemical catalysts. In this respect, cell membranes have an electrical potential, which is analogous to a conventional capacitor and linked dynamically to cellular activity. Here, in this study, we demonstrate the use of electrochemical impedance spectrometry (EIS) and cyclic voltammetry (CV) for monitoring microbial metabolic activity in real time, in-situ. The effect of organic electron donors as a function of concentration to the physiological status of strains of Shewanella oneidensis was determined. In this study, the pyomelanin overproducer (S. oneidensis ΔhmgA) and the pyomelanin deficient mutant (S. oneidensis ΔmelA) were chosen due to different surface electrochemical characteristics along with differences in oxygen utilization efficiency. CV, relative admittance, phase shift and permittivity changed with growth status and correlated with electron flow from organic carbon sources and terminal electron acceptor availability. This work offers a novel and inexpensive approach to real time monitoring with the advantage of abundant data.

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

Smoothed aggregation for difficult stretched mesh and coefficient variation problems

Abstract Four adaptations of the smoothed aggregation algebraic multigrid (SA‐AMG) method are proposed with an eye toward improving the convergence and robustness of the solver in situations when the discretization matrix contains many weak connections. These weak connections can cause higher than expected levels of fill‐in within the coarse discretization matrices and can also give rise to suboptimal smoothing within the prolongator smoothing phase. These smoothing drawbacks are due to the relatively small size of some diagonal entries within the filtered matrix that one obtains after dropping the weak connections. The new algorithms consider modifications to the Jacobi‐like step that defines the prolongator smoother, modifications to the filtered matrix, and also direct modifications to the resulting grid transfer operators. Numerical results are given illustrating the potential benefits of the proposed adaptations.

Hu, Jonathan J.↗
DOE OSTI2023

Characteristics of upward-connecting-leader current leading to attachment in downward negative cloud-to-ground lightning strokes

For this work, we analyzed currents associated with upward connecting leaders (UCLs) initiated from the Kennedy Space Center Industrial Area Tower in two negative cloud-to-ground strokes that struck the tower. One stroke was also recorded using a high-speed video camera located 760 m from the KSC IAT. The NLDN-reported peak currents for the two strokes were – 31.7 and – 98.5 kA. During the UCL development phase the current waveforms exhibited a monotonically (quasi-exponentially) increasing “background” current overlaid with 10-μs scale pulses with a median amplitude of 51.1 A. The UCL current durations for the two strokes were 1039 and 449 μs, respectively. During the pre-attachment processes (UCL and slow front) the total negative charge effectively transferred to ground were 70.2 and 55 mC, respectively. For the stroke captured on high-speed video, the average line-charge-density for the 109-m long UCL was found to be 0.5 mC/m. The average UCL 2-D speed was 2.4 × 10 5 m/s, and it was observed to accelerate toward the downward leader prior to attachment. We observed that UCL-pulse amplitudes are larger, background currents are higher, and interpulse intervals are shorter at later times during UCLs, which can be attributed to the intensification of the local electric field due to the approaching downward negative leader. The median positive charge injected into the UCL by a pulse was 297 μC. The UCL associated with the higher peak-current stroke produced the highest injected pulse-charge values about three times sooner during its development, likely due to the 2–2.7 times faster average downward leader vertical speeds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

Rapid global urbanization and high-salinity wastewater disposal from industrial activities have exerted significant pressure on water resources. Over the past few years, temperature swing solvent extraction (TSSE) has been identified as a promising technique to desalinate hypersaline brines. Despite its potential, the TSSE desalination literature has been mainly based on empirical insights, and the limited molecular simulation studies have primarily focused on NaCl brines. Herein, we use molecular dynamics (MD) simulations to study the TSSE desalination of four different brines, namely, KCl, KBr, NaCl, and NaBr using diisopropylamine as the solvent. Based on both bulk and interfacial brine-diisopropylamine MD results, here we investigate the qualitative and quantitative performance of the simulations by benchmarking these results against our experimental evaluations of these same systems. MD results provide satisfactory qualitative agreement with the experimental data of water solubilization in the organic phase and amine solubilization in the aqueous phase for the KBr, KCl, and NaBr brines. Also, the molecular mechanism of solvation of ionic species by water molecules over diisopropylamine suggested by the MD simulations is in agreement with our experimental data. However, larger qualitative and quantitative deviations were observed for the NaCl brines, and this is likely due to polarization and charge transfer effects, as quantified by our quantum chemical calculations.

42 ENGINEERING↗
DOE OSTI2021

CFD-DEM study of bubble properties in a cylindrical fluidized bed of Geldart Group D particles and comparison with prior MRI data

Numerical simulations of a freely bubbling cylindrical fluidized bed are carried out using a coupled computational fluid dynamics and discrete element method (CFD-DEM) model and compared to recent experimental data. The experiments were conducted using high-resolution and high-frequency magnetic resonance imaging providing high-fidelity data of the bubbling within a central 10 mm slice of the bed. Qualitatively, we nd more regular (i.e., less chaotic) structures in the simulated beds than observed experimentally. Quantitatively, however, the bubble diameter and number of bubbles as a function of height within the bed is predicted well by the base model. Unfortunately, the regularity in the simulations manifests as a considerable discrepancy in the speed of the (dense) emulsion phase. The simulated velocity probability distribution functions show an accumulation of low-speed regions and deficiency of high-speed regions. A simple parametric study of the base model is also carried out considering many of the most common CFD-DEM modeling parameters. It is found that the fluid grid size, geometry resolution, transfer kernel and drag law did not have a significant effect on bubble or particle dynamics.

42 ENGINEERING↗
DOE OSTI2023

Interfacial alloying between lead halide perovskite crystals and hybrid glasses

The stellar optoelectronic properties of metal halide perovskites provide enormous promise for next-generation optical devices with excellent conversion efficiencies and lower manufacturing costs. However, there is a long-standing ambiguity as to whether the perovskite surface/interface (e.g. structure, charge transfer or source of off-target recombination) or bulk properties are the more determining factor in device performance. Here we fabricate an array of CsPbI 3 crystal and hybrid glass composites by sintering and globally visualise the property-performance landscape. Our findings reveal that the interface is the primary determinant of the crystal phases, optoelectronic quality, and stability of CsPbI 3 . In particular, the presence of a diffusion “alloying” layer is discovered to be critical for passivating surface traps, and beneficially altering the energy landscape of crystal phases. However, high-temperature sintering results in the promotion of a non-stoichiometric perovskite and excess traps at the interface, despite the short-range structure of halide is retained within the alloying layer. By shedding light on functional hetero-interfaces, our research offers the key factors for engineering high-performance perovskite devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ultrafast optical observation of spin-pumping induced dynamic exchange coupling in ferromagnetic semiconductor/metal bilayer

Abstract Spin angular momentum transfer in magnetic bilayers offers the possibility of ultrafast and low-loss operation for next-generation spintronic devices. We report the field- and temperature- dependent measurements on the magnetization precessions in Co 2 FeAl/(Ga,Mn)As by time-resolved magneto-optical Kerr effect. Analysis of the effective Gilbert damping and phase shift indicates a clear signature of an enhanced dynamic exchange coupling between the two ferromagnetic (FM) layers due to the reinforced spin pumping at resonance. The temperature dependence of the dynamic exchange-coupling reveals a primary contribution from the ferromagnetism in (Ga,Mn)As.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Solvent effects on triplet yields in BODIPY-based photosensitizers

Here, we employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models informed by first-principles calculations complete with a molecular representation of solvents of different polarities, we elucidate the interplay of the internal and environmental interactions underlying triplet yield. We find that triplet yields depend sensitively on the dielectric stabilization of the charge transfer intermediate that facilitates a transition into the triplet manifold. Our results illustrate the importance of molecularly detailed models in understanding the excited-state internal charge-transfer dynamics of photochemically relevant organic molecules.

Coello Escalante, Leonardo [University of Californ↗
DOE OSTI2021

Pulsating Heat Pipes for Accelerator Magnets. Phase I Final Report

The primary objective of the Phase 1 award was to investigate the performance of cryogenic pulsating heat pipes (PHPs) and their use in practical large superconducting magnet systems. PHPs exhibit an effective thermal conductivity an order of magnitude and more over high purity metals such as copper and aluminum. They can therefore be utilized to reduce cold mass and effectively transfer heat from the magnet system components such as the coil pack, shields, or current leads to cryocoolers or cryogen reservoirs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Compatibility of LaFe13−x−yMnxSiyH1.6 and Eutectic Liquid GaInSn Alloy

The heat transfer rate of magnetocaloric regenerators is a topic of extensive research and the cyclability of these regenerators is critical to the operation of systems with a high coefficient of performance (e.g., potentially >22, significantly higher than typical vapor compression cooling technologies). To enable a high operating frequency that will result in a high specific cooling power, the heat transfer fluid should have high thermal conductivity and lower specific heat, i.e., higher thermal diffusivity. Eutectic metal alloys possess these qualities, such as gallium–indium–tin (Galinstan), whose thermal diffusivity has been found to be approximately an order of magnitude higher than water. For this study, the effects of eutectic liquid Galinstan exposure on the phase stability of LaFe13−x−yMnxSiyH1.6 magnetocaloric powders in an active magnetic regenerator device were investigated. The powders were characterized before and after exposure to Galinstan using X-ray diffraction, in which the phases were determined using the Rietveld refinement technique and X-ray fluorescence. It was found that after Galinstan exposure, hydrogen containing phases were present in the powder, suggesting that the hydrogen was lost from the magnetocaloric phase. The magnetocaloric phase degradation indicates that the powder was incompatible with the Galinstan metal in an environment with moisture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗