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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Visualizing Size-Dependent Dynamics of CeO 2-δ {100}-Supported CoO x Nanoparticles Under CO 2 Hydrogenation Conditions

Carbon dioxide is a major greenhouse gas. In order to optimize processes focused on its chemical valorization, one needs detailed information about the effects of CO 2 and/or CO 2 /H 2 mixtures on the structure and morphology of metal/oxide catalysts. Here, in this study, the evolution of a catalyst with cobalt supported on CeO 2 -cube nanostructures under CO 2 hydrogenation conditions was investigated by using a set of in situ characterization techniques (X-ray absorption fine structure, X-ray diffraction, diffuse reflectance infrared Fourier transform spectroscopy, and environmental transmission electron microscopy (TEM)). The {100} facets of the ceria support displayed an unexpectedly high stability due to strong interactions with the aggregates of cobalt oxide. A significant influence of interfacial bonding between CoO x and CeO 2-δ {100} is evident through a clear preference in the orientation of CoO x nanoparticles (NPs) with respect to the substrate. For initially reduced Co/CeO 2 -cube nanostructures, a kinetically controlled oxidation of cobalt upon the introduction of CO 2 was observed during the early stages of CO 2 hydrogenation. Environmental TEM revealed the size-dependent morphological behavior of cobalt oxide NPs due to strong interactions with the CeO 2 {100} surface. When the environment was switched from H 2 to a mixture of H 2 and CO 2 at 250 °C, small CoO x NPs (in the largest dimension < 2.5 nm) rapidly transformed from a pyramidal three-dimensional (3D) form to a planar, monatomic layer attached to the concurrently oxidized CeO 2-δ {100} surface. This maximizes the number of sites available for the binding of CO 2 or reaction intermediates. The shape transformation reflected the oxophilic character of cobalt and strong metal–support interactions. The removal of CO 2 from the gas phase led to a reduction of the cobalt oxide NPs by hydrogen and a reversible two-dimensional → 3D transformation. In contrast, no significant morphological changes, apart from further oxidation, were observed for big CoO x NPs (in the largest dimension > 3 nm). These trends are not seen for nanoparticles of noble metals. The observed morphological and structural changes in the small CoO x NPs affected the stability of reaction intermediates and modified the selectivity of the CoO x /CeO 2 catalyst system for methane production.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Intermediate-Scale Experimental Study to Improve Fundamental Understanding of Attenuation Capacity for Leaking CO 2 in Heterogeneous Shallow Aquifers

In order to assess the risks of Geologic Carbon Sequestration (GCS), it is crucial to understand the fundamental physicochemical processes that may occur if and when stored CO 2 leaks upward from a deep storage reservoir into the shallow subsurface. Intermediate-scale experiments allow for improved understanding of the multiphase evolution processes that control CO 2 migration behaviour in the subsurface, because the boundary conditions, initial conditions, and porous media parameters can be better controlled and monitored in the laboratory than in field settings. For this study, a large experimental test bed was designed to mimic a cross-section of a shallow aquifer with layered geologic heterogeneity. As water with aqueous CO 2 was injected into the system to mimic a CO 2 -charged water leakage scenario, the spatiotemporal evolution of the multiphase CO 2 plume was monitored. Similar experiments were performed with two different sand combinations to assess the relative effects of different types of geologic facies transitions on the CO 2 evolution processes. Significant CO 2 attenuation was observed in both scenarios, but by fundamentally different mechanisms. When the porous media layers had very different permeabilities, attenuation was caused by local accumulation (structural trapping) and slow re-dissolution of gas phase CO 2 . When the permeability difference between the layers was relatively small, on the other hand, gas phase continually evolved over widespread areas near the leading edge of the aqueous plume, which also attenuated CO 2 migration. In conclusion, this improved process understanding will aid in the development of models that could be used for effective risk assessment and monitoring programs for GCS projects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Joint high temperature observation of a small C6.5 solar flare with IRIS/EIS/AIA

We present the observation of a C6.5 class flare on 2014 February 3, obtained with the Interface Region Imaging Spectrograph (IRIS) and the EUV Imaging Spectrometer (EIS) on board HINODE. We follow the details of the impulsive phase with IRIS and the gradual decay phase with both IRIS and EIS. The IRIS Slit-Jaw Imager and Atmospheric Imaging Assembly (AIA) are used to precisely co-align the two sets of spectroscopic observations. Of particular interest is the Fe xxi 1354.08 Å spectral line, which is the highest temperature emission (∼10 MK) observed in the IRIS wavelength range. We show the evolution of the Fe xxi profiles during the impulsive phase of the flare at the same ribbon location with a 75 s temporal cadence. Totally blueshifted (∼82 km s{sup −1}) profiles are found at the very early phase of the flare and gradually decrease in about 6 minutes. This result is consistent with 1D model predictions during chromospheric evaporation in flares. The blueshifted components also exhibit large non-thermal broadening, which decreases simultaneously with the blueshifted velocity. After the evaporation first occurs, the Fe xxi intensity progressively moves from the footpoints to the top of the hot flare loops seen in the AIA 131 Å images, where the emission is observed to be at rest and thermal. Emission measure estimates from IRIS/EIS/AIA observations during the gradual phase show isothermal loop top structures cooling from about 13.5 to 12 MK with electron densities of the order of ∼5−6×10{sup 10} cm{sup −3}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Modelling nearest neighbour distributions of biased tracers using hybrid effective field theory

ABSTRACT We investigate the application of hybrid effective field theory (HEFT) – which combines a Lagrangian bias expansion with subsequent particle dynamics from N-body simulations – to the modelling of k-nearest neighbour cumulative distribution functions (kNN-CDFs) of biased tracers of the cosmological matter field. The kNN-CDFs are sensitive to all higher order connected N-point functions in the data, but are computationally cheap to compute. We develop the formalism to predict the kNN-CDFs of discrete tracers of a continuous field from the statistics of the continuous field itself. Using this formalism, we demonstrate how kNN-CDF statistics of a set of biased tracers, such as haloes or galaxies, of the cosmological matter field can be modelled given a set of low-redshift HEFT component fields and bias parameter values. These are the same ingredients needed to predict the two-point clustering. For a specific sample of haloes, we show that both the two-point clustering and the kNN-CDFs can be well-fit on quasi-linear scales (≳ 20h−1Mpc) by the second-order HEFT formalism with the same values of the bias parameters, implying that joint modelling of the two is possible. Finally, using a Fisher matrix analysis, we show that including kNN-CDF measurements over the range of allowed scales in the HEFT framework can improve the constraints on σ8 by roughly a factor of 3, compared to the case where only two-point measurements are considered. Combining the statistical power of kNN measurements with the modelling power of HEFT, therefore, represents an exciting prospect for extracting greater information from small-scale cosmological clustering.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A New Method for High Resolution Surface Change Detection: Data Collection and Validation of Measurements from UAS at the Nevada National Security Site, Nevada, USA

The use of uncrewed aerial systems (UAS) increases the opportunities for detecting surface changes in remote areas and in challenging terrain. Detecting surface topographic changes offers an important constraint for understanding earthquake damage, groundwater depletion, effects of mining, and other events. For these purposes, changes on the order of 5–10 cm are readily detected, but sometimes it is necessary to detect smaller changes. An example is the surface changes that result from underground explosions, which can be as small as 3 cm. Previous studies that described change detection methodologies were generally not aimed at detecting sub-5-cm changes. Additionally, studies focused on high-fidelity accuracy were either computationally modeled or did not fully provide the necessary examples to highlight the usability of these workflows. Detecting changes at this threshold may be critical in certain applications, such as global security research and monitoring for high-consequence natural hazards, including landslides. Here we provide a detailed description of the methodology we used to detect 2–3 cm changes in an important applied research setting—surface changes related to underground explosions. This methodology improves the accuracy of change detection data collection and analysis through the optimization of pre-field planning, surveying, flight operations, and post-processing the collected data, all of which are critical to obtaining the highest output data resolution possible. We applied this methodology to a field study location, collecting 1.4 Tb of images over the course of 30 flights, and location data for 239 ground control points (GCPs). We independently verified changes with orthoimagery, and found that structure-from-motion, software-reported root mean square errors (RMSEs) for both control and check points underestimated the actual error. We found that 3 cm changes are detectable with this methodology, thereby improving our knowledge of a rock’s response to underground explosions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Lastly, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

A Low Cost Spacecraft Architecture for Robotic Lunar Exploration Projects

A program of frequent, capable, but affordable lunar robotic missions prior to return of humans to the moon can contribute to the Vision for Space Exploration (VSE) NASA is tasked to execute. The Lunar Reconnaissance Orbiter (LRO) and its secondary payload are scheduled to orbit the moon, and impact it, respectively, in 2008. It is expected that the sequence of missions occurring for approximately the decade after 2008 will place an increasing emphasis on soft landed payloads. These missions are requited to explore intrinsic characteristics of the moon, such as hydrogen distribution in the regolith, and levitated dust, to demonstrate the ability to access and process in-situ resources, and to demonstrate functions critical to supporting human presence, such as automated precision navigation and landing. Additional factors governing the design of spacecraft to accomplish this diverse set of objectives are: operating within a relatively modest funding profile, the need tb visit multiple sites (both polar and equatorial) repeatedly, and to use the current generation of launch vehicles. In the US, this implies use of the Evolved Expendable Launch Vehicles, or EELVs, although this design philosophy may be extended to launch vehicles of other nations, as well. Many of these factors are seemingly inconsistent with each other. For example, the cost of a spacecraft usually increases with mass; therefore the desire to fly frequent, modestly priced spacecraft seems to imply small spacecraft (< 1 Mt, injected mass). On the other hand, the smallest of the EELVs will inject approx. 3 Mt. on a Trans Lunar Injection (TLI) trajectory md would therefore be wasteful or launching a single, small spacecraft. Increasing the technical capability of a spacecraft (such as autonomous navigation and soft landing) also usually increases cost. A strategy for spacecraft design that meets these conflicting requirements is presented. Taken together, spacecraft structure and propulsion subsystems constitute the majority of spacecraft mass; saving development and integration cost on these elements is critical to controlling cost. Therefore, a low cost, modular design for spacecraft structure and propulsion subsystems is presented which may be easily scaled up or down for either insertion into lunar orbit or braking for landing on the lunar surface. In order to effectively use the approx.3 Mt mass-to-TLI of the EELV, two low cost spacecraft will be manifested on the same launch. One spacecraft will be located on top of the other for launch and the two will have to be released in sequence in order to achieve all mission objectives. The two spacecraft could both be landers, both orbiters, or one lander and one orbiter. In order to achieve mass efficiency, the body of the spacecraft will serve the dual purposes of carrying launch loads and providing attachment points for all the spacecraft subsystems. In order to avoid unaffordable technology development costs, small liquid propulsion components and autonomous, scene-matching navigation cameras may be adapted from military missile programs in order to execute precision soft landings.

Lemke, Lawrence G.↗
NASA NTRS2019

A Comprehensive Chandra Study of the Disk Wind in the Black Hole Candidate 4U 1630-472

The mechanisms that drive disk winds are a window into the physical processes that underlie the disk. Stellar-mass black holes are an ideal setting in which to explore these mechanisms, in part because their outbursts span a broad range in mass accretion rate. We performed a spectral analysis of the disk wind found in six Chandra/HETG observations of the black hole candidate 4U 1630−472, covering a range of luminosities over two distinct spectral states. We modeled both wind absorption and extended wind re-emission components using PION, a selfconsistent photoionized absorption model. In all but one case, two photoionization zones were required in order to obtain acceptable fits. Two independent constraints on launching radii, obtained via the ionization parameter formalism and the dynamical broadening of the re-emission, helped characterize the geometry of the wind. The innermost wind components (r ≃ 10(sup 2-3)GM/c(exp 2)) tend toward small volume filling factors, high ionization, densities up to n ≃ 10(sup 15-16) cm(exp -3), and outflow velocities of ∼0.003c. These small launching radii and large densities require magnetic driving, as they are inconsistent with numerical and analytical treatments of thermally driven winds. Outer wind components (r ≃ 10(exp 5)GM/c(exp 2)) are significantly less ionized and have filling factors near unity. Their larger launching radii, lower densities (n ≃ 10(exp 12) cm(exp -3)), and outflow velocities (∼0.0007c) are nominally consistent with thermally driven winds. The overall wind structure suggests that these components may also be part of a broader MHD outflow and perhaps better described as magneto-thermal hybrid winds.

Black hole physics↗
DOE OSTI2015

Diagrammatic theories of anharmonic molecular vibrations

In this review, we summarise recent developments in our laboratory in the field of many-body quantum-mechanical calculations of the anharmonic vibrational structure of molecules. Our size-extensive vibrational self-consistent field (XVSCF) and size-extensive second-order many-body perturbation (XVMP2) methods are, unlike their parent methods (VSCF and VMP2), defined in diagram- matic formulations of the energies and Dyson self-energies, leading to manifestly size-consistent expressions for zero-point energies and anharmonic vibrational frequencies calculable with much greater efficiency. The effective one-mode potentials of XVSCF are quadratic and hence the Schrödinger equation for each mode can be solved analytically, unlike VSCF, where a basis-set expansion of wave functions on more complex one-mode potentials need to be performed; VSCF potentials and their minima (anharmonic geometry) are shown to reduce to the quadratic potentials and their minima (also given analytically) of XVSCF in the thermodynamic limit. By self-consistently solving the Dyson equation with frequency-dependent self-energies, XVMP2 has the ability to calculate anharmonic frequencies of fundamentals as well as combinations and overtones in the presence of strong anharmonic resonance without a multireference or quasi-degenerate formulation, which tends to be non-size-consistent. To eliminate the computational bottleneck of XVSCF and XVMP2, which is the high-rank force-constant evaluation, we have developed alternative algorithms in which the diagrammatic equations are recast as a small number of high-dimensional integrals and then evaluated stochastically using a Metropolis Monte Carlo (MC) method. These MC-XVSCF and MC-XVMP2 methods not only remove the need for force-constant evaluation or storage, but also take into account force constants of up to infinite order according to their importance. Furthermore, they are a new branch of quantum Monte Carlo which can calculate frequencies (excitation energies) directly without fixed-node errors.

Dyson equation↗
NASA NTRS1996

AB Initio Characterization of MgCCH, MgCCH(+), and MgC2, and Pathways to their Formation in the Interstellar Medium

A study of Mg-bearing compounds has been performed in order to determine molecular properties which are critical for planning new astronomical searches and laboratory studies. The primary focus of the work is on MgCCH, MgCCH(+), and the isomers of MgC2. Only MgCCH has been identified in laboratory studies. Additional calculations have been carried out on MgH, MgNC, MgCN, and their cations in an effort to evaluate pathways to the formation of MgCCH and MgCCH(+) in the InterStellar Medium (ISM) or in circumstellar envelopes. Correlated ab initio methods and correlation-consistent basis sets have been employed. Properties including structures, rotational constants, dipole moments, and harmonic frequencies are reported. A transition state between linear MgCC and cyclic MgC2 has been characterized and was found to yield a minimal barrier (approx. 0.5 kcal/mole), indicating easy interconversion to the cyclic form. Direct reactions in the ISM between Mg or Mg(+) and HCCH are precluded by energetic considerations, but a number of ion- molecule or neutral-neutral exchange reactions between CCH and various Mg-containing species offer plausible pathways to MgCCH or MgCCH(+). Weakly bound MgH may react with CCH to form MgCCH, but MgH has not been detected. Both MgNC and MgCN have been observed, but reactions with CCH are slightly endothermic by 1-3 kcal/mole. Although MgH(+), MgNC(+), and MgCN(+) have not been detected, their reactions with CCH to form MgCCH(+) are all exothermic. With only a small barrier separating linear MgCC and cyclic MgC2, the dissociative recombination of MgCCH(+) with an electron is expected to yield cyclic MgC2, and regenerate Mg and CCH. New astronomical searches for MgCCH, MgCCH(+), cyclic MgC2, MgNC(+), and MgCN(+) will provide further insight into organo-magnesium astrochemistry.

Woon, David E.↗
DOE OSTI2025

Production of alternate realizations of DESI fiber assignment for unbiased clustering measurement in data and simulations

A critical requirement of spectroscopic large scale structure analyses is correcting for selection of which galaxies to observe from an isotropic target list. This selection is often limited by the hardware used to perform the survey which will impose angular constraints of simultaneously observable targets, requiring multiple passes to observe all of them. In SDSS this manifested solely as the collision of physical fibers and plugs placed in plates. In DESI, there is the additional constraint of the robotic positioner which controls each fiber being limited to a finite patrol radius. A number of approximate methods have previously been proposed to correct the galaxy clustering statistics for these effects, but these generally fail on small scales. To accurately correct the clustering we need to upweight pairs of galaxies based on the inverse probability that those pairs would be observed (Bianchi & Percival 2017). This paper details an implementation of that method to correct the Dark Energy Spectroscopic Instrument (DESI) survey for incompleteness. To calculate the required probabilities, we need a set of alternate realizations of DESI where we vary the relative priority of otherwise identical targets. These realizations take the form of alternate Merged Target Ledgers (AMTL), the files that link DESI observations and targets. We present the method used to generate these alternate realizations and how they are tracked forward in time using the real observational record and hardware status, propagating the survey as though the alternate orderings had been adopted. We detail the first applications of this method to the DESI One-Percent Survey (SV3) and the DESI year 1 data. We include evaluations of the pipeline outputs, estimation of survey completeness from this and other methods, and validation of the method using mock galaxy catalogs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2010

Application of the FUN3D Unstructured-Grid Navier-Stokes Solver to the 4th AIAA Drag Prediction Workshop Cases

FUN3D Navier-Stokes solutions were computed for the 4th AIAA Drag Prediction Workshop grid convergence study, downwash study, and Reynolds number study on a set of node-based mixed-element grids. All of the baseline tetrahedral grids were generated with the VGRID (developmental) advancing-layer and advancing-front grid generation software package following the gridding guidelines developed for the workshop. With maximum grid sizes exceeding 100 million nodes, the grid convergence study was particularly challenging for the node-based unstructured grid generators and flow solvers. At the time of the workshop, the super-fine grid with 105 million nodes and 600 million elements was the largest grid known to have been generated using VGRID. FUN3D Version 11.0 has a completely new pre- and post-processing paradigm that has been incorporated directly into the solver and functions entirely in a parallel, distributed memory environment. This feature allowed for practical pre-processing and solution times on the largest unstructured-grid size requested for the workshop. For the constant-lift grid convergence case, the convergence of total drag is approximately second-order on the finest three grids. The variation in total drag between the finest two grids is only 2 counts. At the finest grid levels, only small variations in wing and tail pressure distributions are seen with grid refinement. Similarly, a small wing side-of-body separation also shows little variation at the finest grid levels. Overall, the FUN3D results compare well with the structured-grid code CFL3D. The FUN3D downwash study and Reynolds number study results compare well with the range of results shown in the workshop presentations.

Lee-Rausch, Elizabeth M.↗
DOE OSTI2015

SU-E-T-03: 3 Year Clinical Experience with the IBA Proton Eyeline

Purpose: Over the past 3 years, more than 50 patients with ocular disease have been treated with a prototype commercial eyeline developed by Ion Beam Applications (IBA). It is particularly crucial for the dosimetry of the machine to be accurate, precise, and reproducible because of the small treatment volumes and several surrounding critical structures. A quality assurance (QA) program has been developed in order to regularly check and record the machine’s dosimetry over time. In this study we have summarized and evaluated three years of patient and system QA data for the eyeline prototype. Methods: In order to accurately deliver the prescribed dose to the patient’s treatment site, an output model was created based on several machine parameters. This output model, along with the requested system parameters, are regularly checked and recorded by a QA program. 10 standard proton fields have been created which have regular QA performed monthly with a water tank and parallel-plate chamber, and recorded in a database. QA has additionally been performed for each patient-specific treatment field. This is to verify and evaluate the patient output model as well as the system parameters for range&modulation combinations different than the standard QA fields. Results: 140 beam measurements have been analyzed for range, modulation, and output. The range is typically within tolerance, although there are about 6 cases where the system did not perform as expected. The modulation appears to be very stable, always being within tolerance. Output for the standard QA fields are typically within 2.5% from the baseline value. The patient output measurements agree within 2.5% from the model. Conclusion: Overall the eyeline performs well within the tolerances set, and the patient output measurements agree within 2% of the model.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo

Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very successfully to ground state properties but still remain generally less effective than other non-stochastic methods for electronically excited states. Nonetheless, we have recently reported accurate excitation energies for small organic molecules at the fixed-node diffusion Monte Carlo (FN-DMC) within a Jastrow-free QMC protocol relying on a deterministic and systematic construction of nodal surfaces using the selected configuration interaction (sCI) algorithm known as CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively). Albeit highly accurate, these all-electron calculations are computationally expensive due to the presence of core electrons. One very popular approach to remove these chemically-inert electrons from the QMC simulation is to introduce pseudopotentials (also known as effective core potentials). Taking the water molecule as an example, we investigate the influence of Burkatzki-Filippi-Dolg (BFD) pseudopotentials and their associated basis sets on vertical excitation energies obtained with sCI and FN-DMC methods. Although these pseudopotentials are known to be relatively safe for ground state properties, we evidence that special care may be required if one strives for highly accurate vertical transition energies. Indeed, comparing all-electron and valence-only calculations, we show that using pseudopotentials with the associated basis sets can induce differences of the order of 0.05 eV on the excitation energies. Fortunately, a reasonable estimate of this shift can be estimated at the sCI level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Magnetic Resonance at Short Distances

The magnetic interactions between a fermion and an antifermion of opposite electric or color charges in the $^{1}S_{0}^{-+}$ and $^{3}P_{0}^{++}$ states with $J=0$ are very attractive and singular near the origin and may allow the formation of new bound and resonance states at short distances. In the two body Dirac equations formulated in constraint dynamics, the short-distance attraction for these states for point particles leads to a quasipotential that behaves near the origin as $-\alpha ^{2}/r^{2}$, where $ \alpha $ is the coupling constant. Representing this quasipotential at short distances as $\lambda (\lambda +1)/r^{2}$ with $\lambda =(-1+\sqrt{1-4\alpha ^{2}})/2$, both $^{1}S_{0}^{-+}$ and $^{3}P_{0}^{++}$ states admit two types of eigenstates with drastically different behaviors for the radial wave function $u=r\psi $. One type of states, with $u$ growing as $r^{\lambda +1}$ at small $r$, will be called usual states. The other type of states with $u$ growing as $r^{-\lambda }$ will be called peculiar states. Both of the usual and peculiar eigenstates have admissible behaviors at short distances. Remarkably, the solutions for both sets of $^{1}S_{0}$ states can be written out analytically. The usual bound $^{1}S_{0}$ states possess attributes the same as those one usually encounters in QED and QCD, with bound state energies explicitly agreeing with the standard perturbative results through order $\alpha ^{4}$. In contrast, the peculiar bound $^{1}S_{0}$ states, yet to be observed, not only have different behaviors at the origin, but also distinctly different bound state properties (and scattering phase shifts). For the peculiar $^{1}S_{0}$ ground state of fermion-antifermion pair with fermion rest mass $m$, the root-mean-square radius is approximately $1/m$, binding energy is approximately $(2-\sqrt{2})m$, and rest mass approximately $\sqrt{2}m$. On the other hand, the $(n+1)$${}^{1}S_{0}$ peculiar state with principal quantum number $(n+1)$ is nearly degenerate in energy and approximately equal in size with the $n$$^{1}S_{0}$ usual states. For the $ {}^{3}P_{0}$ states, the usual solutions lead to the standard bound state energies and no resonance, but resonances have been found for the peculiar states whose energies depend on the description of the internal structure of the charges, the mass of the constituent, and the coupling constant. The existence of both usual and peculiar eigenstates in the same system leads to the non-self-adjoint property of the mass operator and two non-orthogonal complete sets. As both sets of states are physically admissible, the mass operator can be made self-adjoint with a single complete set of admissible states by introducing a new peculiarity quantum number and an enlarged Hilbert space that contains both the usual and peculiar states in different peculiarity sectors. Whether or not these newly-uncovered quantum-mechanically acceptable peculiar $^{1}S_{0}$ bound states and $^{3}P_{0}$ resonances for point fermion-antifermion systems correspond to physical states remains to be further investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Laboratory-Scale Coal-Derived Graphene Process (Final Report)

The Energy & Environmental Research Center (EERC) conducted a laboratory-scale coal-derived graphene (CDG) project focused on developing a technological process for making graphene from four U.S. domestic coal or coal wastes, including lignite from North Dakota, subbituminous coal from Wyoming, bituminous coal from Utah, and anthracite from Pennsylvania. The project was divided into two performance or budget periods (BPs), with BP1 comprising the up-front laboratory experiments to make graphene materials from coal beginning on May 1, 2020, to April 30, 2022. BP2 was conducted from May 1, 2022, to April 30, 2023, and was focused on analyzing the CDG process economic feasibility and the technical gaps for technological scale-up and commercialization. During this project, a few different coal-derived high-value products have been demonstrated, including graphite, graphene oxide (GO), reduced graphene oxide (rGO), and graphene quantum dots (GQDs). A new graphite microstructure was discovered and named “croissant graphite” because of the exterior morphological and textural resemblance to croissant food items sold in commercial groceries stores. The new graphite structure and the associated preparation from coal or coal waste feedstocks has been the subject of a U.S. patent application. The systematic experimental processes involving coal cleaning, upgrading, and conversion to high-value carbon products culminated into a developed upgraded coal-to-products (UCP) technology that is being pursued for potential fast-track commercialization, if funding is available. It is envisioned that commercialization of the UCP technology would increase consumption of U.S. domestic coals or coal wastes to make environmentally sustainable high-value products for the electronics industry, high-energy-storage applications, and clean energy technologies such as electric vehicle (EV) lithium-ion batteries (LIBs), for which graphite has become a critical mineral commodity. Croissant graphite microstructures, when observed by field emission scanning electron microscopy (FESEM), display wavy surface morphology and often grow from a base that is made of graphitized particles with honeycomb-like layers, which are believed to be graphene layers. While more studies are needed to fully ascertain the mechanisms of the croissant graphite microstructure formation, it is postulated that their growth may begin from curling of the graphene sheets into ribbon-like structures, and continuous growth and densification of the ribbon-like structures forms croissant microstructures. Additional studies are ongoing to evaluate the electrochemical performance of croissant graphite for LIB applications and to determine the experimental conditions necessary to tune on/off croissant formation so that it can be either optimized or suppressed depending on performance evaluation results. In addition to the discovery of croissant graphite, the graphitization process from the four coal ranks in general was successful. X-ray diffraction (XRD) analysis showed that the degree of graphitization (DoG) ranged from 12% to 80% in an early sample set, and further optimization on lignite coal produces a DoG of about 92%, which was spectacular to see as lignite is the lowest-rank coal. Thus, it is expected that the graphitization performance for higher-rank coals will be similar or better when optimized as well. The coal-derived graphite was used to make GO and rGO. Analytical characterization, e.g., by methods such as Raman spectroscopy, XRD, Fourier transform infrared (FTIR) spectroscopy and FESEM, showed that the sequence of converting the coal to graphite, exfoliating it to GO, and then chemically reducing the GO to rGO was successful. Although coal naturally contains aromatic compounds and some relatively small-sized condensed aromatic units, it does not contain graphene sheets. In the UCP process, the aromatic domains in the coals, particularly low-rank coals, are concentrated and condensed further into graphene sheets, which are ordered into a 3D stack during graphitization. The synthesized graphite is then unpacked by methods such as exfoliation to various graphene products. GQDs were synthesized from all four coal types, and their optical properties were demonstrated to be tunable by the coal precursor preprocessing treatments. In all four coal types, enhanced optical properties were observed for the produced GDQs with incremental improvements made to the coal precursors. GQDs produced from raw coal samples displayed lower ultraviolet–visible (UV–Vis) spectroscopy absorbance intensity compared to those obtained from cleaned and upgraded coal residues. The photoluminescence (PL) intensities also varied with pretreatment conditions and with the concentration of GQDs in aqueous solutions. GQDs obtained from anthracite show longer emission wavelengths and can be excited by visible light as opposed to GQDs derived from the other coal ranks. UV fluorescence 3D maps and spectra revealed that the emission wavelength at which the GQDs solutions display the highest intensity was slightly redshifted based on the coal precursor pretreatments. In low-rank coal (lignite and subbituminous) samples, two clusters were observed in the maps for GQDs, which may suggest that there are potentially two types of fluorophores in solution or two main size populations. The ability to tune the properties of GQDs based on processing methods can be exploited to make GQDs for various optical display or optoelectronics applications. The results also highlight the importance of removing coal-borne impurities to improve the quality of the coal precursor for preparation of graphene products. Coal and/or coal wastes preprocessing methods were developed and applied to clean and upgrade the coal precursors prior to graphitization and subsequent conversion to graphene products. The preprocessing methods involve high specific-gravity separations, mineral acid cleaning (no hydrofluoric acid), and subsequent upgrading by reducing the coal-borne heteroatom (nitrogen, sulfur, and oxygen) content using proprietary chemical agents. Analytical characterization revealed that the preprocessing steps were successful, with ash reductions that range from 38% to 80% and residual ash content that was below the 5 wt% initial target. Based on proximate and ultimate analysis, the heteroatom reduction reactions produced upgraded coal residues with the oxygen content reduced by 8% to 24%, with additional reductions in the nitrogen and sulfur contents. An initial assessment of the waste streams from the UCP process shows very small to negligible environmental impact due to CO 2 , NO x , and SO x because most process steps are performed under inert atmosphere with argon. Consequently, reactive oxygen environments that tend to create these species are avoided. The inorganic and potentially hazardous species are released into aqueous waste streams that are easy to handle for proper disposal. The liquid waste streams were found to contain low-level concentrations of rare-earth elements (REEs), which could be concentrated and recovered as value-added by-products. Additionally, the volatile and gaseous fractions from carbonization and heat treatment contain useful organic compounds that can also be recovered as potential valuable by-products. Thus, the UCP technology is considered an environmentally sustainable and promising emerging technology for making high-value products from coal and coal wastes, with potential additional value-added by-products. Analysis of potential markets for the coal-derived carbon products shows a strong demand in both niche market sectors and across a wide variety of other industrial sectors. Graphite is currently considered a critical mineral commodity that has a large and growing demand in the LIB industry for EV applications. Based on data from Fortune Business Insights (2022) and Marketwatch (2023) reports, the average global graphite market is projected to reach about 33 billion by 2028, growing at a compound annual growth rate (CAGR) of about 7%, with much of this growth expected to be in the LIB industry. GO and rGO have strong market potentials in various application areas, such as coatings for anticorrosion, anti-icing, and antimicrobial protection, thermal barriers, wear resistance, sensors, additive manufacturing such as 3D inks, and others. GQDs are the emerging key player in the bioimaging, photovoltaics, and light-emitting diodes (LEDs) applications, with the potential to replace traditional semiconductor quantum dots (SQDs), which are based on metallic systems that are more toxic and more expensive. Biomedical applications of GQDs are becoming more attractive because of low to no toxicity and extremely low cost compared to SQDs. The major challenges for scale-up and commercialization of coal-derived carbon products such as graphene vary from the inherent attributes of graphene itself to reluctance to accept graphene in new manufacturing processes because of the uncertainty of the unknown. The 2D nature of graphene materials with a thickness of one atom presents significant challenges to proper handling/processing, and process scale-up becomes difficult because it requires high-end, expensive equipment, even for routine handling and analysis for quality assurance and control. Pristine graphene can also be extremely difficult to work into other matrices, thus hindering downstream processibility, especially at large scale. Currently, the cost of graphene and graphene products is still high and presents an economic risk that tends to slow down investment in scaling up emerging technologies. The lack of a standard for graphene materials for quality assurance and quality control poses a great challenge not only for the markets but also for commercialization efforts. A first-look economic feasibility analysis of the UCP technology provided valuable information that suggests the UCP process would be feasible, especially when it is scaled to a pilot scale and could be more competitive at the full scale. Graphitization was found to be the most energy-consuming and most capital-intensive step in the overall process. In small laboratory- and bench-scale experiments, labor is a significant contributor to the total process costs. Although these energy, capital, and labor constraints contribute to a higher selling price for the product, a preliminary economic model suggests that the process would be feasible at large scale when the process is fully integrated, optimized, and automated.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1990

Gaussian windows: A tool for exploring multivariate data

Presented here is a method for interactively exploring a large set of quantitative multivariate data, in order to estimate the shape of the underlying density function. It is assumed that the density function is more or less smooth, but no other specific assumptions are made concerning its structure. The local structure of the data in a given region may be examined by viewing the data through a Gaussian window, whose location and shape are chosen by the user. A Gaussian window is defined by giving each data point a weight based on a multivariate Gaussian function. The weighted sample mean and sample covariance matrix are then computed, using the weights attached to the data points. These quantities are used to compute an estimate of the shape of the density function in the window region. The local structure of the data is described by a method similar to the method of principal components. By taking many such local views of the data, we can form an idea of the structure of the data set. The method is applicable in any number of dimensions. The method can be used to find and describe simple structural features such as peaks, valleys, and saddle points in the density function, and also extended structures in higher dimensions. With some practice, we can apply our geometrical intuition to these structural features in any number of dimensions, so that we can think about and describe the structure of the data. Since the computations involved are relatively simple, the method can easily be implemented on a small computer.

Jaeckel, Louis A.↗
NASA NTRS2019

Small Satellites for NASA Earth Science

NASA’s Earth Science Division (ESD) seeks to develop a scientific understanding of Earth and its response to natural and human-induced changes. Earth is a system comprised of diverse components interacting in complex ways. Understanding Earth’s atmosphere, surface and interior, oceans and surface water, ice and snow, and life as a single connected system is necessary in order to improve our predictions of climate, weather, and natural hazards. The ESD’s Flight Program consists of a coordinated series of satellite and airborne systems providing long and short-term, global and regional observations. In addition, the Flight Program provides infrastructure for operating these missions, processing their scientific data, and distributing them on a free and open basis to researchers, operational users, and the public. The Flight Program currently has 24 operating Earth observing space missions and instruments. There are 18 more missions and instruments planned for launch over the next five years. These comprise missions recommended by the National Academies 2017 Earth Science Decadal Survey, missions and selected instruments to ensure availability of key climate data sets, operational missions to sustain the land imaging provided by the Landsat system, and small-sized competitively selected orbital and instrument missions of opportunity belonging to the Earth Venture (EV) program. The Earth Science Decadal Survey, released in early 2018, recommended four new Flight Program elements in addition to the above activities that comprise the Program of Record (POR). Small satellites (~500 kg or less) are essential components of these activities. Presently, there is an increasing use of micro and nanosatellites (or CubeSats) in constellations to support NASA ESD’s scientific objectives. These include the Cyclone Global Navigation Satellite System (CYGNSS) for observing tropical cyclone intensification and genesis factors, the Timed-Resolved Observations of Precipitation structure and storm Intensity with a Constellation of Smallsats (TROPICS) mission, and the Polar Radiant Energy in the Far InfraRed Experiment (PREFIRE) CubeSat mission. ESD small satellite initiatives like the Small Satellite Constellation Data Buy and Venture Class Launch Services (VCLS) are also underway. The Earth Science Technology Office’s (ESTO) In-Space Validation of Earth Science Technologies (InVEST) and the Venture Technology program elements have launched seven 3U and 6U CubeSat missions to validate advanced instruments and related technologies. An equivalent number of InVEST and other technology demonstration CubeSats are being prepared for launch in the next year. An overview of plans and current status including topics related to small satellite enabling activities will be presented.

Neeck, Steven P.↗