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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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The work under this award was devoted to developing theory of electron transport in topological and low-dimensional conductors. This included the study of hydrodynamic phenomena in one- and two-dimensional electronic systems, theory of microwave absorption in superconductors, and theory of electron transport weyl semimetals.
The goal of this report is to provide an introductory-level overview of the linear Boltzmann equation in the context of neutron transport. After deriving the transport equation, we discuss some of its basic applications in reactor theory. Finally, we review several simplifying approximations of the linearized Boltzmann equation that are essential to solving it in many applications. Although the context of neutron transport is called upon to add concreteness to our discussion, many of the concepts and approximations that we discuss remain relevant in other many other phenomena.
Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism whereby increased power (which leads to temperature and flux gradients) influences the core to bow into less reactive configurations when the restraint system is properly designed. The phenomenon includes a complex interplay of radiation transport, duct temperature calculations involving fluid flow and heat transfer, and thermo-mechanical responses to the induced temperature and flux gradients. Structural material properties are also important to determining inelastic response to longer term flux gradients which cause irradiation creep and swelling. While core bowing provides a strong negative reactivity feedback when the restraint system is designed properly, it also results in additional forces between assemblies which increase the loads required to extricate them during refueling or control rod movement. Therefore, the restraint system must be designed with these tradeoffs in mind. The first stage of the work, which commenced in FY21 and continues through FY22, assesses thermo-mechanical modeling tools for producing core bowing predictions consistent with conventional tools. The Multiphysics Object Oriented Simulation Environment (MOOSE) Tensor Mechanics and Contact Modules are employed. This status report describes work on additional thermo-mechanical benchmark verification problems with increased complexity from the examples demonstrated in FY21. Several benchmark verification examples were selected from the IAEA verification and validation report. These examples involve clusters of ducts representative of a sector of a hexagonal reactor core which bow into each other and cause contact and load pad elevations, as well as single ducts subjected to irradiation fields undergoing swelling and subsequent bowing. The MOOSE-based results were compared to both IAEA benchmark participants’ results, analytic equations as available, and NUBOW-3D, a beam model code developed by Argonne National Laboratory. In every case, the MOOSE results agreed with other simulations results, providing additional verification basis of the tools for this particular physics application.
The production of carbon and hydrogen from methane is a viable pathway for monetizing the vast reserves of US natural gas. Liquid (metals and/or salts) bubble column reactors operating at temperatures greater than 1000° C allow the conversion of methane into hydrogen without CO 2 emission. The low-density carbon floats on top of the liquid surface, allowing an easier removal, compared to other reactor concepts for methane pyrolysis. In this current report, we present results from simulations of transport phenomena in a liquid bubble column reactor. The goal is to investigate and understand parameters that are crucial for bubble column reactor design and scale up. The report presents the formulation and numerical methods used in the multiphase direct numerical simulation software, Quilt. This software was validated for the bubbly flow using numerical and physics based test problems. Quilt was then used to perform simulations of the bubble column reactor as a parametric study, varying the bubble injection parameters. The simulations were visualized for qualitative analysis and followed up with a quantitative analysis. The effect of injection parameters on various quantitative measures of the bubble residence time, interfacial area and motion through the column are presented.
It is easy to miss the scientific implications of our recent work on Triboelectricity. Everyone knows that rubbing and contact can produce static electricity; less appreciated is that the thermodynamic driver has been an open question since static electricity was first observed by Thales of Miletus around 585 BC. People think they understand it, for instance one common explanation that can still be found in the current literature is that differences in the work function drives charge transfer, often called the Volta-Helmholtz hypothesis. As summarized in 1967 by Harper, this fails to explain many experimental observations, for instance that charging can occur when two pieces of the same material are rubbed against each other. We are the first to place triboelectricity on a solid foundation rooted in quantum mechanics – the flexoelectric effect. We were able to explain a significant number of previously unexplained phenomena: 1) Bipolar tribocurrents associated with stick-slip, due to the change in sign of the strain gradients. 2) A one-third power scaling of tribocurrents with indentation force. 3) Tribocharging when two identical materials are used, these being due to local variations in the asperities so there are usually local potential differences. 4) Inhomogeneous charging of insulators, related to the statistical nature of asperities. 5) An experimentally observed reversal in the sign of charge transfer for negative and positive curvature, which is related to a change in the sign of the strain gradient. Exploiting our DOE prior funded work on flexoelectricity, we obtained semi-quantitative matching to existing experimental measurements of the surface charge in triboelectric experiments. The work has been well received in the literature. The work has been the focus of a number of popular science press articles, and also formed the basis for a Podcast for children 6-10 “The Rise and Fall of Static Man” posted in December 2019 by NPR as part of their “Wow in the World” series. I was also briefly interviewed by the Chicago PBS station in January 2020. This work are significant for a wide range of energy applications; to quote from an independent source: "Triboelectric power has plenty of potential, says Wenzhuo Wu, an assistant professor of engineering at Purdue. If the basics of static electricity are better understood, we could maximize the efficiency of wind or wave power generators, Wu says. The body's own movement could be used to power internal medical devices. Imagine being able to create a roof shaped to harness the power of a raindrop — the friction of the rain passing over the surface — to generate triboelectricity, powering the building below it." This is the start of new science, some of which we already partially understand such as the role of band bending in charge transfer. We need to understand charge transfer combining elasticity, quantum mechanics, band bending and defect states. These directly involve several of the DOE Grand Challenges: "How do we control material processes at the level of electrons? How do remarkable properties of matter emerge from complex correlations of the atomic or electronic constituents and how can we control these properties? How do we characterize and control matter away—especially very far away— from equilibrium?" I will argue that this work truly falls into the class of disruptive science; it is not just a simple extension, linear science. Not everyone will accept the approach. Since we explain far more about triboelectricity than anyone before, the preponderance of evidence supports the model. The feedback I have received is that many agree with the work, to quote: "The model makes sense, says Michael McAlpine, a professor of engineering at the University of Minnesota. "It's such a simple explanation, I was surprised I didn't put my finger on that," McAlpine says." The proposal received strong reviews. It was also publicized on the Department of Energy Web Site.
While a small number of solid electrolytes exhibit high ionic conductivity (~1mS cm at 298K), few are stable against Li metal. The garnet-type solid electrolyte, based on the nominal formula Li 7 La 3 Zr 2 O 12 (LLZO), is unique in that it is a fast ion conductor and – as we demonstrated in our recent project (DE-EE-00006821) – is stable against Li. Moreover, our former project successfully demonstrated a decrease in Li-LLZO interface resistance from 12,000 to 2 Ohms cm 2 and stable cycling at 1 mA cm 2 for 100 cycles (+/- 15 µm Li per cycle). Although the past project (DE-EE-00006821) demonstrated LLZO is a viable solid electrolyte for enabling batteries using metallic Li, the studies used thick pellets (1mm) and thick anodes (~500 µm). We believe that to achieve a step increase in technology readiness level (TRL), the same performance characteristics previously shown should be demonstrated in technologically relevant cells, e.g. thin LLZO and thin Li. The goal of this project is to acquire a deep fundamental understanding of the physical and mechano-electrochemical phenomena that control the performance of cells consisting of thin LLZO (~10 µm), thin Li anodes (~20 µm) and thin solid-state composite cathodes. If successful, the knowledge gained in this project will guide closely related commercialization efforts to scale the production of LLZO-based solid-state batteries.
Solid-state batteries (SSBs) are considered as one of the most promising battery technologies for resolving the intrinsic limitations of current lithium-ion batteries, such as safety and insufficient energy density. However, the degradation associated with interfaces in SSBs is still a critical issue leading to short cycle life. To get fundamental understanding of the failure mechanism of the interfaces, we first developed a comprehensive set of in situ diagnostic techniques combined with atomic/continuum modeling schemes to investigate and understand the coupled mechanical/chemical degradation associated with dynamic interfacial phenomena in SSBs. Specifically, we focused on in situ observations and characterizations of lithium plating-stripping processes, lithium dendrite formation, interphase formation, and the induced interfacial stresses, as well as the mechanical and electrochemical properties of interfaces and interphases. The final project report first gives an overview of the project background, objectives, technical approaches, and final deliverables for all the budget periods; then follows with a summary on main accomplishments based on main tasks. We particularly would like to highlight some capabilities developed from this project which can also be implemented to our advanced battery development.
This Laboratory Directed Research and Development (LDRD) project aimed at addressing an unmet need for physics-based models that enable prediction of electrical breakdown in the presence of high voltage gradients and real-world environments. This project focused on understanding coupled plasma-surface feedback phenomena critical to electrical discharge processes and design of breakdown voltages, breakdown times, and breakdown paths. New secondary electron emission and coupled plasma-surface measurement methods and models were developed. Highly reproducible discharge experiments were developed to provide current-voltage data as a function of time, and methods were developed to condition electrodes for predictable discharge. To assess plasma-surface feedback mechanisms, new surface physics capabilities, including measurement systems for local and global photoemission yield and ion-induced secondary electron emission yield were developed. Discharge models were developed to incorporate these yields for predicting discharge behavior to understand influence of surface physics on discharge current and time evolution, and methods to accelerate these simulations were demonstrated. A key finding was that the initiation process of a non-vacuum discharge appears highly dependent on photoemission at the cathode. Advanced diagnostics were developed, including spatial electrical field imaging, spectroscopy of plasmas, and high-speed imaging of discharge event s in metal and dielectric environments. These diagnostics and improved electrical models are a step toward enabling quantitative design margins, assurance of safety architectures, and implementation of novel materials and technologies for wide ranging energy and electronics applications.
This project aims to investigate structural and morphological changes in fluoropolymers induced by both processing and aging phenomena such as heat, time, and irradiation. Fluoropolymers are an important class of thermoplastics that are broadly used in industry as o-rings and seals when chemical resistance and thermal performance are important. They are also often used in thin film geometries as binders in batteries, insulation layers, water barriers, and anti-fouling coatings. For all of these applications, mechanical integrity and aging are important aspects of their use. Changes in the crystalline morphology are known to impact the mechanical properties of the polymer and can lead to failure. The broad goals of this project are to correlate compositional changes, morphological changes, and mechanical changes. report focuses on the morphological changes that are correlated with nuclear magnetic resonance (NMR), calorimetry and mechanical testing. We plan to compare structure and morphology measurements across complementary bulk and surface techniques. We use in situ atomic force microscopy (AFM) to measure domain shape and crystallization kinetics; in situ NMR to measure crystalline composition; and differential scanning calorimetry (DSC) to measure melting temperatures.
Accurately locating seismoacoustic sources with geophysical observations helps to monitor natural and anthropogenic phenomena. Sparsely deployed infrasound arrays can readily locate large sources thousands of kms away, but small events typically produce signals observable at only local to regional distances. At such distances, accurate location efforts rely on observations across smaller regional or temporary deployments which often consist of single-channel infrasound sensors that cannot record direction of arrival. Event locations can also be aided by inclusion of ground coupled airwaves (GCA). This study demonstrates how we can robustly locate a catalog of seismoacoustic events using infrasound, GCA, and seismic arrival times at local to near-regional distances. We employ a probabilistic location framework using simplified forward models. Our results indicate that both single-channel infrasound and GCA arrival times can provide accurate estimates of event location in the absence of array-based observations even when using simple models. However, one must carefully choose model uncertainty bounds to avoid underestimation of confidence intervals.
Understanding time-dependent processes and light-matter interaction in strongly correlated materials, and the interplay between electronic, orbital, vibrational, and spin degrees of freedom, is a cornerstone of condensed matter. These mechanisms can be proven by measuring the response of the systems to time-dependent perturbations. The corresponding time scales are dictated by the way light couples to the different excitations, and how these excitations exchange energy and momentum. Our research advances our understanding of these processes, and the interpretation of different equilibrium and time-resolved spectroscopies. Our project encompasses two main themes: (i) developing and refining computational techniques to study non-equilibrium spectroscopies including non-perturbative effects and (ii) applications to non-equilibrium phenomena. We have developed a new computational approach that works directly in the time domain: by including all the degrees of freedom involved in the scattering process (e.g. electrons, photons, neutrons), we solve the time dependent problem: a faithful numerical simulation of the experiment. By measuring the energy and momentum of the outgoing particles, we can extract information about the energy and momentum absorbed by the system. Prior to our work, people attempting to model and calculate non-equilibrium spectral functions relied on a description of the scattering cross section based on a formulation in the frequency domain, a treatment that is extremely cumbersome and complex. Our technique works in and out of equilibrium and can reproduce spectra by several spectroscopic techniques, such as time-resolved photoemission, neutron scattering, Raman, X-ray spectroscopies (RIXS, Auger, XAS, XMCD), and, by not relying on analytical approximations, yields results that reveal novel overlooked transient mechanisms. These tools provide sorely needed intuition for understanding the phenomenology of strongly correlated materials and will help experimentalists in identifying signatures of relevant excitations in pump-probe experiments, such as those conducted in DOE supported facilities.
This DOE CAREER project developed a comprehensive, multi-physics framework for modeling stellar mergers and their observable consequences. The work successfully integrated analytical models, three-dimensional hydrodynamic simulations, stellar evolution calculations, nucleosynthesis, and radiation transport into a unified pipeline. Key scientific advances include demonstrating stellar mergers as a unifying explanation for systems such as Betelgeuse and R Coronae Borealis stars, quantifying merger-driven chemical signatures, and establishing the connection between merger physics and circumstellar environments. A major outcome of the project is the development of SuperLite, an open-source Monte Carlo radiation transport code that enables the generation of synthetic spectra for astrophysical transients. This work bridges dynamical, thermal, and radiative timescales and provides a powerful, DOE-relevant computational framework for interpreting observations of supernovae and related transient phenomena, while also contributing to workforce development through the training of postdoctoral researchers and graduate students.
Physical properties of lead-zirconate-titanate (PZT) ceramics change according to the initial electric poling process and electrical boundary conditions. This paper reports the electrothermal, piezothermal, and piezoelectric coupling phenomena in ferroelectrics from thermodynamics viewpoints, in particular, thermal property differences between unpoled and poled PZT’s in the poling direction for open circuit and short circuit conditions. We propose a new terminology, “secondary electrothermal” coupling factor kλ, which is analogous to the electromechanical coupling factor k, relating the elastic compliances under short- and open-circuit conditions, in order to explain the fact that the short-circuit condition exhibited the larger thermal diffusivity than the open-circuit condition. On the other hand, the unpoled specimen exhibits the lowest thermal diffusivity. This tutorial paper was authored for providing comprehensive knowledge on equilibrium and time-dependent thermodynamics in ferroelectrics.
This study introduces a novel particle model for biomass fast pyrolysis, incorporating an anisotropic cylindrical particle to address mass and energy transport coupled with aerosol ejection, which previous models have overlooked. The main contribution lies in developing a model that considers aerosol generation in anisotropic cylindrical particles for the first time, addressing bubbling dynamics and bursting within the liquid phase. The population balance equation describes bubble dynamics and aerosol formation, capturing phenomena like nucleation, growth, coalescence, and bursting. The model employs the method of moments with bubble volume as an internal variable, substantially reducing computational costs by eliminating dependence on this variable. Results highlight the significant impact of anisotropy and particle size on aerosol ejection: smaller, less elongated particles experience faster heating, quicker conversion, and the increased accumulation of the liquid intermediate phase. Specifically, 1 mm diameter particles yield higher concentrations of metaplast and bio-oil aerosols, exceeding 15%, compared to concentrations below 11% for 3 mm particles. This model provides insights into aerosol structure (volume, surface area), aiding in understanding aerosol reactivity at the reactor scale.
Neutron tunneling between neutron-rich nuclei in inhomogeneous dense matter encountered in neutron star crusts can release enormous energy on a short timescale to power explosive phenomena in neutron stars. In this work, we clarify aspects of this process that can occur in the outer regions of neutron stars when oscillations or cataclysmic events increase the ambient density. We use a time-dependent Hartree–Fock–Bogoliubov formalism to determine the rate of neutron diffusion and find that large amounts of energy can be released rapidly. The roles of nuclear binding, two-body interaction, and pairing in neutron diffusion times are investigated. We consider a one-dimensional quantum diffusion model and extend our analysis to study the impact of diffusion in three dimensions. Here, we find that these novel neutron transfer reactions can generate energy in the amount of ≃ 10 40 –10 44 erg under suitable conditions and assumptions.
We study initial state momentum correlations and event-by-event geometry in p+Pb collisions at $\sqrt{2}$ = 5.02 TeV by following the approach of extending the IP-Glasma model to 3D using JIMWLK rapidity evolution. On examining the non-trivial rapidity dependence of the observables, we find that the geometry is correlated over large rapidity intervals, while the initial state momentum correlations have a relatively short range in rapidity. Based on our results, we discuss implications for the relevance of both effects in explaining the origin of collective phenomena in small systems.
Natural Phenomena Hazards of the INL that are used to make the INL/BEA site wide safety case for nuclear facilities is presented for Canadian National Laboratory counterparts.
Tritium is generated in Molten Salt Reactors (MSRs) from neutron capture by lithium and other constituents of the molten salt FLiBe. Tritium is a unique radionuclide as it readily permeates through hot structural materials. Thus, any material in contact with tritium laden molten salt is a potential pathway for release. Understanding tritium transport and devising adequate control strategies is necessary for the safe operation of MSRs. The Molten Salt Tritium Transport Experiment (MSTTE) is a forced-convection fluoride salt loop with the capability to inject hydrogen isotopes into flowing molten salt and to measure transport phenomena such as permeation through metals and evolution from free-surfaces. MSTTE is designed to be versatile to test potential control technology in future campaigns. This report focuses on the current design and analysis of MSTTE. Custom designed and fabricated experiment components such as the hydrogen injection system, permeation test section, diagnostics, and gas distribution system are discussed in detail. System-level tritium transport modeling using the System Analysis Module investigates experiment parameters such as hydrogen source terms, salt flow rate, and salt temperature. Computational fluid dynamics of the salt flow in the permeation test section informs design choices to establish fully developed flow in the measured permeation zone.