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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 397 records · Page 22

Production of Carbon Nanomaterials and Sorbents from Domestic U.S. Coal (Final Report)

The main goal of this project was to produce high-value carbon nanomaterials and carbon sorbents from domestic coal resources in a cost-effective manner. Four types of domestic coal samples were processed through a combination of deashing, devolatilization, oxidation, reduction, and activation treatments to produce graphene oxide (GO), reduced graphene oxide (RGO), and activated carbon (AC). The precursors and developed materials were extensively characterized by various methods to investigate the impact of the coal feedstock type on the yield and quality of each product. A commercial graphite-based GO sample was included in the experimental work as the baseline material for comparison with the coal-based materials developed in this work. The performed work also included a technoeconomic analysis and cost estimation for a plant processing 20 tons/day coal, a market evaluation for the graphene materials, and a technology gap analysis. A simple process by concentrated nitric acid oxidation is used to oxidize coal precursors for the production of GO. Fine oxidized coal particles that were separated from larger oxidized coal particles had significantly higher oxygen contents and were identified as coal-based GO samples. Coarse oxidized coal particles were used as precursors for production of AC. Based on the Raman spectroscopy results, coal-based GO samples exhibited G and D bands similar to those of graphite-based GO samples. X-ray photoelectron spectroscopy revealed that coal-based GO samples had surface oxygen contents of ~26-35% that were higher than the oxygen contents of graphite-based GO samples. Larger particles of oxidized coal samples were activated under different conditions to produce high surface area functionalized AC. Prepared materials had surface areas exceeding 1,500 m 2 /g and pore volumes more than 1 cm 3 /g with different pore size distributions. Reduced graphene oxide samples were prepared by thermal reduction of both coal-based and graphite-based GO samples at 170-2800 ºC. Coal-based and graphite-based RGO samples exhibited similar carbon contents, Raman spectra, and XRD profiles. Heat treatment above 1500 ºC shifted RGO to synthetic graphite. Among anthracite, bituminous, subbituminous, and lignite coals tested, anthracite was the best precursor to produce carbon nanomaterials exhibiting properties similar to those of graphite-based materials. Anthracite-based carbon nanomaterials also had the highest production yields. Technoeconomic analysis estimated the production cost of GO and RGO for anthracite-based samples at about 2,600 and 4,200 $/ton, respectively, which is about two orders of magnitude lower than the current estimated price of graphite-based materials. Several gaps to further develop the proposed technology were identified and discussed that include process and equipment optimization, process integration, need for additional bench- and pilot-scale experiments, and other items to reduce the scale up risk. Market analysis reports suggested a compound annual growth rate of 40% for graphene and related materials. Short-term applications include composites, inks, and coatings. However, energy storage applications appear to be the dominant potential long-term applications. Different applications of coal-based GO and RGO need to be explored and clear metrics and standards for each application need to be developed.

01 COAL, LIGNITE, AND PEAT↗

Theory, observations, and simulations of kinetic entropy in a magnetotail electron diffusion region

In this work, we examine velocity-space kinetic entropy, a spatially local measure of entropy for systems out of thermal equilibrium, during an encounter of an electron diffusion region at a magnetic reconnection site in Earth’s magnetotail by the Magnetospheric Multiscale (MMS) mission. We start by generalizing the theory of kinetic entropy to the case of non-uniform velocity space grids and transforming the equations into spheri- cal energy coordinates useful to experimental plasma detectors. The theory is then applied to MMS data and compared to particle-in-cell simulations of reconnection. We demonstrate that the entropy-based non-Maxwellianity measure from the MMS data is of sufficiently high precision to reliably identify non-Maxwellian distributions and therefore the measurements when kinetic effects are most significant. By comparing two different non-Maxwellian measures, we show that total entropy density suffers from “information loss” because it lacks a dependence on the velocity space grid, and so has lost information about how well a distribution function is resolved. Local velocity-space kinetic entropy density recovers this information. We quantify information loss and argue that the considerations needed to minimize it are crucial for instruments designed to measure distribution functions in situ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

symfind : Addressing the Fragility of Subhalo Finders and Revealing the Durability of Subhalos

Abstract A major question in ΛCDM is what this theory actually predicts for the properties of subhalo populations. Subhalos are difficult to accurately simulate and to find within simulations, and this propagates into uncertainty in theoretical predictions for satellite galaxies. We present Symfind , a new particle-tracking-based subhalo finder, and demonstrate that it can track subhalos to orders-of-magnitude lower masses than commonly used halo-finding tools, with a focus on Rockstar and consistent-trees . These longer survival times mean that at a fixed peak subhalo mass, we find ≈ 15%–40% more subhalos within the virial radius, R vir , and ≈35%–120% more subhalos within R vir /4 in the Symphony dark-matter-only simulation suite. More subhalos are found as the resolution is increased, in contrast to the Rockstar halo finder, which appears to be converged at smaller subhalo counts. We perform extensive numerical testing. In agreement with idealized simulations, we show that the v max , the maximum circular velocity, is systematically biased low until high resolutions ( n peak ≳ 3 × 10 4 ) are achieved, but that mass loss itself can be resolved at much more modest resolutions ( n peak ≳ 4 × 10 3 ). We show that Rockstar converges to false solutions for the mass function, radial distribution, and disruption masses of subhalos. We argue that our new method can trace resolved subhalos until the point of typical galaxy disruption without invoking post hoc orphan modeling. We outline a concrete set of steps for determining whether other subhalo finders meet the same criteria. We publicly release Symfind catalogs and particle data for the Symphony simulation suite at http://web.stanford.edu/group/gfc/symphony .

79 ASTRONOMY AND ASTROPHYSICS↗

Factorization for azimuthal asymmetries in SIDIS at next-to-leading power

Differential measurements of the semi-inclusive deep inelastic scattering (SIDIS) process with polarized beams provide important information on the three-dimensional structure of hadrons. Among the various observables are azimuthal asymmetries that start at subleading power, and which give access to novel transverse momentum dependent distributions (TMDs). Theoretical predictions for these distributions are currently based on the parton model rather than a rigorous factorization based analysis. Working under the assumption that leading power Glauber interactions do not spoil factorization at this order, we use the Soft Collinear Effective Theory to derive a complete factorization formula for power suppressed hard scattering effects in SIDIS. This yields generalized definitions of the TMDs that depend on two longitudinal momentum fractions (one of them only relevant beyond tree level), and a complete proof that only the same leading power soft function appears and can be absorbed into the TMD distributions at this order. We also show that perturbative corrections can be accounted for with only one new hard coefficient. Factorization formulae are given for all spin dependent structure functions which start at next-to-leading power. Prospects for improved subleading power predictions that include resummation are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Non-Gaussian transverse momentum fluctuations from impact parameter fluctuations

The transverse momentum per particle, [p t ], fluctuates event by event in ultrarelativistic nucleus-nucleus collisions, for a given multiplicity. These fluctuations are small and approximately Gaussian, but a nonzero skewness has been predicted on the basis of hydrodynamic calculations, and seen experimentally. We argue that the mechanism driving the skewness is that, if the system thermalizes, the mean transverse momentum increases with impact parameter for a fixed collision multiplicity. We postulate that fluctuations are Gaussian at fixed impact parameter, and that non-Gaussianities solely result from impact parameter fluctuations. Using recent data on the variance of [p t ] fluctuations, we make quantitative predictions for their skewness and kurtosis as a function of the collision multiplicity. Here, we predict, in particular, a spectacular increase of the skewness below the knee of the multiplicity distribution, followed by a fast decrease.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Comparison of Shape Optimization Methods for Heat Exchanger Fins Using Computational Fluid Dynamics

Inverse design techniques are one way to leverage advances in 3D printing, artificial intelligence, and computational resources to achieve increased performance of heat exchangers. Two optimization techniques (genetic algorithm and particle swarm) and three geometry representations (binary level set, composite Bézier, and free form deformation) are used to increase the heat transfer and reduce the pressure drop of a heat exchanger fin. After running 210,810 OpenFOAM simulations, results indicate that a significant performance increase of the fin can be realized in less than 48 hrs, allowing for such a process to be integrated in traditional design processes. The best design increased the performance of the objective function, compared to the baseline rectangular geometry by 75%. A custom distributed infrastructure was built, allowing for all methods to reach 95% of the final objective values in a little over 4 hrs, handling 1674 OpenFoam simulations per hour.

42 ENGINEERING↗

A Drift‐Kinetic Method for Obtaining Gradients in Plasma Properties From Single‐Point Distribution Function Data

Abstract In this paper, we derive a new drift‐kinetic method for estimating gradients in the plasma properties through a velocity space distribution at a single point. The gradients are intrinsically related to agyrotropic features of the distribution function. This method predicts the gradients in the magnetized distribution function and can predict gradients of arbitrary moments of the gyrotropic background distribution function. The method allows for estimates on density and pressure gradients on the scale of a Larmor radius, proving to resolve smaller scales than any method currently available to spacecraft. The model is verified with a set of fully kinetic VPIC particle‐in‐cell simulations.

Wetherton, B. A.↗

Technical Gaps in Hanford High-Level Waste Solids Settling Behavior and Settling Time Evaluation for Direct Feed High-Level Waste (DFHLW) Operations

Settling of high-level waste (HLW) solids in process vessels is a key conceptual process step in providing HLW feed directly to the Hanford Waste Treatment and Immobilization Plant (WTP) HLW Vitrification Facility. Direct Feed High-Level Waste (DFHLW) is a potential approach to initiating HLW vitrification prior to completing of the WTP Pretreatment Facility. Settling would be used with subsequent supernatant decant to concentrate HLW feed. To support planning for DFHLW, Washington River Protection Solutions (WRPS) requested support from the Pacific Northwest National Laboratory to evaluate the current data set available to predict the time needed for HLW solids to settle, to identify gaps in the understanding and predictive capability of HLW solids waste settling times, and to provide scoping estimates of the potential settling time. Eight technical gaps were identified for predicting settling times and characteristics of the formed sediment layers including: Gap 1: In-Tank Settling Rates Faster than Settling of Laboratory Samples, Gap 2: Effect of Sludge Leaching/Washing on Predicted Settling Times, Gap 3: Predicting Waste Settling from Waste Chemistry (Waste Type), Gap 4: Predicting Waste Settling from Particle Size and Density Distributions (PSDDs), Gap 5: Insufficient Laboratory and In-Tank Settling Data to Represent Hanford Waste, Gap 6: Methods for Real-Time, In-Tank Tracking of Settling, Gap 7: Prediction of Sediment Erosion Resistance as a Function of Settling Time, and Gap 8: Prediction of Sediment Solids Content as a Function of Settling Time. In addition to the data gaps, an overarching observation of the settling rate and settled layer data is the significant variation in behavior. At similar solids concentrations, settling rates can vary by as much as 3 orders of magnitude depending on the source waste tank, and significantly different settling rates are noted between laboratory and in situ tests for the same waste tank. The range of average solids concentration in existing HLW sediment, which may have been quiescent for decades, can vary from less than 7 wt% to greater than 74 wt% solids. The shear strengths (or yield stresses) measured on laboratory samples range from less than 27 Pa to greater than 6400 Pa. These variations can challenge process planning for the application of a settle/decant process for DFHLW. This report describes the significance of the gaps to the settle/decant process and presents uncertainties by way of examples. Potential technical approaches for resolving these gaps are described and the estimated difficulty in resolving these gaps is evaluated. Based on the significance of the gap and the difficulty of resolution, recommendations are made to address specific gaps. Scoping estimates of the potential settling times for DFHLW solids have been made based on the existing data set with its associated gaps. Depending on the process vessel depth and final sediment concentration, substantial fractions of the scoping estimate results for settling times for characterized HLW exceed the 2-week period that has been previously assumed for process planning. There is also significant disparity, potentially greater than a factor of 5000 difference, in the estimated settling times depending on process vessel depth and final sediment solid concentration. This variation in results underscores the significance of the identified gaps and uncertainties with respect to process planning for utilizing settle/decant operations for DFHLW.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A Python Script to Read MCNP6.3 Surface-Source Files

This report provides a Python script to read an MCNP ® surface source file created with the SSW card with SYM = 0 (i.e., the default symmetry treatment). For background: the general format of an MCNP surface-source file is described in; however, that document did not provide coding and/or a tool to interrogate such files. The current format will not be given in this document other than through the record-read statements necessary for the script to function. The reader capability in this report is augmented with the ability to directly write a couple demonstrative outputs: 1. A comma-separated value (CSV) file containing particle phase-space state information and 2. A Matplotlib histogram of the energy distribution of the particles. This report also describes accompanying verification work that shows the script performing as required with MCNP6.2, MCNP6.3, and (expected) MCNP6.4 surface-source files. However, users of the enclosed script must still verify that the script is behaving correctly for their own work.

97 MATHEMATICS AND COMPUTING↗

A geospatial risk analysis graphical user interface for identifying hazardous chemical emission sources

Background: Performing back trajectory and forward trajectory using the Hybrid Single-Particle Lagrangian Integrated Trajectory Model (HYSPLIT) is a reliable approach for assessing particle transport after release among mid-field atmospheric models. HYSPLIT has an externally facing online interface that allows non-expert users to run the model trajectories without requiring extensive training or programming. However, the existing HYSPLIT interface is limited if simulations have a large amount of meteorological data and timesteps that are not coincident. The objective of this study is to design and develop a more robust tool to rapidly evaluate hazard transport conditions and to perform risk analysis, while still maintaining an intuitive and user-friendly interface. Methods: HYSPLIT calculates forward and backward trajectories of particles based on wind speed, wind direction, and the corresponding location, timestamp, and Pasquill stability classes of the regions of the atmosphere in terms of the wind speed, the amount of solar radiation, and the fractional cloud cover. The computed particle transport trajectories, combined with the online Proton Transfer Reaction-Mass Spectrometry (PTR-MS) data (https://figshare.com/articles/dataset/ARL_Data_from_PROS_station_at_Hanford_site/19993964), can be used to identify and quantify the sources and affected area of the hazardous chemicals’ emission using the potential source distribution function (PSDF). PSDF is an improved statistical function based on the well-known potential source contribution function (PSCF) in establishing the air pollutant source and receptor relationship. Performing this analysis requires a range of meteorological and pollutant concentration measurements to be statistically meaningful. The existing HYSPLIT graphical user interface (GUI) does not easily permit computations of trajectories of a dataset of meteorological data in high temporal frequency. To improve the performance of HYSPLIT computations from a large dataset and enhance risk analysis of the accidental release of material at risk, a geospatial risk analysis tool (GRAT-GUI) is created to allow large data sets to be processed instantaneously and to provide ease of visualization. Results: The GRAT-GUI is a native desktop-based application and can be run in any Windows 10 system without any internet access requirements, thus providing a secure way to process large meteorological datasets even on a standalone computer. GRAT-GUI has features to import, integrate, and convert meteorological data with various formats for hazardous chemical emission source identification and risk analysis as a self-explanatory user interface. The tool is available at https://figshare.com/articles/software/GRAT/19426742.

97 MATHEMATICS AND COMPUTING↗

Soft fragmentation on the celestial sphere

We develop two approaches to the problem of soft fragmentation of hadrons in a gauge theory for high energy processes. The first approach directly adapts the standard resummation of the parton distribution function’s anomalous dimension (that of twist-two local operators) in the forward scattering regime, using k T -factorization and BFKL theory, to the case of the fragmentation function by exploiting the mapping between the dynamics of eikonal lines on transverse-plane to the celestial-sphere. Critically, to correctly resum the anomalous dimension of the fragmentation function under this mapping, one must pay careful attention to the role of regularization, despite the manifest collinear or infra- red finiteness of the BFKL equation. The anomalous dependence on energy in the celestial case, arising due to the mismatch of dimensionality between positions and angles, drives the differences between the space-like and time-like anomalous dimension of parton densities, even in a conformal theory. The second approach adapts an angular-ordered evolution equation, but working in 4 – 2ϵ dimensions at all angles. The two approaches are united by demanding that the anomalous dimension in 4 – 2ϵ dimensions for the parton distribution function determines the kernel for the angular-ordered evolution to all orders.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Particle resonances in toroidal fusion devices

Resonances of high energy particles in magnetic confinement devices due to electromagnetic instabilities can strongly modify the distribution, leading to a reduction in fusion power and even discharge termination and particle loss to the device walls through avalanche. The existence of a mode particle resonance depends on properties of the equilibrium, particle trajectories, and perturbation mode harmonic content. Resonance location is a function of particle energy and equilibrium field line helicity. Different methods for finding resonance location and energy dependence are developed. The properties of resonances are discussed using examples from magnetic fusion devices. Here, we show that if mode resonances exist at low particle energy, they very likely also exist at high energy, thus modifying high energy beam particles and fusion products. It is possible for a resonance to appear due to mode induced orbit helicity modification when it is forbidden at low mode amplitude.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Experimental observation of a field-aligned ion beam produced by magnetic reconnection of two flux ropes

An ion beam field-aligned to the background guide field ($B$ 0 = $330$ G) was observed in a reconnection experiment on the Large Plasma Device and, to the authors' knowledge, is the first experimental observation of its kind. Two kink-unstable flux ropes ( L = 11 m, d = 7.6 cm) were made to collide, which allows magnetic reconnection to occur. Sub-Alfvénic ion beams with energies of up to 15 eV were then observed from measurements of the local ion energy distribution function. The beam ions do not appear to be heated. Further, they were correlated with the collision of the ropes and appear to be energized by magnetic reconnection. The results and interpretation of the measurements are supported by three-dimensional gyrokinetic particle simulations of the merging flux ropes and electric field measurements from previous experiments [W. Gekelman et al. , Astrophys. J. 853, 33 (2018)]. The mechanism behind the acceleration appears to be non-local.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Develop and Connect TRISO Failure Analysis and Uncertainty Quantification to Fission Product Release Calculation Capability

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. Stress-based failure probability has been developed and analyzed to assess the integrity of tri-structural isotropic (TRISO) fuel particles during fuel life cycles. While simple, stress-based approaches to failure probability leveraging the Weibull statistical distribution entails a number of drawbacks when stress concentration occurs near crack tips, including finite element mesh size dependency. In this report, we use an interaction integral approach to the computation of stress intensity factors in functionally graded materials (FGM) for axisymmetric models. The inner pyrolytic carbon (IPyC) cracking induced silicon carbide (SiC) failure is one of the dominated failure modes in TRISO failure analysis. In this study, we consider a crack in the IPyC layer perpendicular to the SiC layer. The interface between these two TRISO layers is considered to be porous, which we simulate considering a transition of mechanical properties over the porous length. These aspects are considered in the computation of stress intensity factor (SIF) from a fracture mechanics approach and compared with the known stress-based failure probability approach.

42 ENGINEERING↗

Far-from-equilibrium slow modes and momentum anisotropy in expanding plasma

The momentum distribution of particle production in heavy-ion collisions encodes information about thermalization processes in the early-stage quark-gluon plasma. We use kinetic theory to study the far-from-equilibrium evolution of an expanding plasma with an anisotropic momentumspace distribution. We identify slow and fast degrees of freedom in the far-from-equilibrium plasma from the evolution of moments of this distribution. At late times, the slow modes correspond to hydrodynamic degrees of freedom and are naturally gapped from the fast modes by the inverse of the relaxation time, $τ$$^{–1}_{R}$. At early times, however, there are an infinite number of slow modes with a gap inversely proportional to time, τ –1 . From the evolution of the slow modes we generalize the paradigm of the far-from-equilibrium attractor to vector and tensor components of the energy momentum tensor, and even to higher moments of the distribution function that are not part of the hydrodynamic evolution. We predict that initial-state momentum anisotropy decays slowly in the far-from-equilibrium phase and may persist until the relaxation time.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Kinetic entropy-based measures of distribution function non-Maxwellianity: theory and simulations

We investigate kinetic entropy-based measures of the non-Maxwellianity of distribution functions in plasmas, i.e. entropy-based measures of the departure of a local distribution function from an associated Maxwellian distribution function with the same density, bulk flow and temperature as the local distribution. First, we consider a form previously employed by Kaufmann & Paterson (J. Geophys. Res., vol. 114, 2009, A00D04), assessing its properties and deriving equivalent forms. To provide a quantitative understanding of it, we derive analytical expressions for three common non-Maxwellian plasma distribution functions. We show that there are undesirable features of this non-Maxwellianity measure including that it can diverge in various physical limits and elucidate the reason for the divergence. We then introduce a new kinetic entropy-based non-Maxwellianity measure based on the velocity-space kinetic entropy density, which has a meaningful physical interpretation and does not diverge. We use collisionless particle-in-cell simulations of two-dimensional anti-parallel magnetic reconnection to assess the kinetic entropy-based non-Maxwellianity measures. We show that regions of non-zero non-Maxwellianity are linked to kinetic processes occurring during magnetic reconnection. We also show the simulated non-Maxwellianity agrees reasonably well with predictions for distributions resembling those calculated analytically. These results can be important for applications, as non-Maxwellianity can be used to identify regions of kinetic-scale physics or increased dissipation in plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Machine Learning Approach to Modeling of Neutral Particles Transport in Plasma

A propagator‐based approach is investigated for Monte‐Carlo (MC) modeling of neutral particle transport in fusion boundary plasmas. The propagator is based on a Green's function for the neutral kinetic equation, which depends on the plasma profiles. A neural network (NN)‐based model for the propagator provides a fast and accurate solution for the neutral distribution function in plasma. Preliminary results from a small 1D test problem look encouraging. The proposed approach, a propagator‐based NN model for neutral transport in plasma, has potential for generalization to higher dimensions and efficient coupling with plasma models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Understanding the Chemomechanical Function of the Silver–Carbon Interlayer in Sheet-type All-Solid-State Lithium–Metal Batteries

All-solid-state batteries with lithium metal anodes hold great potential for high-energy battery applications. However, forming and maintaining stable solid–solid contact between the lithium anode and solid electrolyte remains a major challenge. One promising solution is the use of a silver–carbon (Ag–C) interlayer, but its chemomechanical properties and impact on interface stabilities need to be comprehensively explored. Here, we examine the function of Ag–C interlayers in addressing interfacial challenges using various cell configurations. Experiments show that the interlayer improves interfacial mechanical contact, leading to a uniform current distribution and suppressing lithium dendrite growth. Furthermore, the interlayer regulates lithium deposition in the presence of Ag particles via improved Li diffusivity. The sheet-type cells with the interlayer achieve a high energy density of 514.3 Wh L –1 and an average Coulombic efficiency of 99.97% over 500 cycles. Furthermore, this work provides insights into the benefits of using Ag–C interlayers for enhancing the performance of all-solid-state batteries.

25 ENERGY STORAGE↗