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At least 307 records · Page 17

Dual-Purpose Canister Filling Demonstration Project Progress Report

This report discusses the initial progress made at the Oak Ridge National Laboratory to support direct disposal of dual-purpose canisters (DPCs) using filler materials to demonstrate that the probability of criticality in DPCs during disposal to be below the probability for inclusion in a repository performance assessment. In the initial phase of a multi-phase effort that will result in a full-scale demonstration, a computational fluid dynamics (CFD) model was developed to gauge the filling process and to uncover any unforeseen issues. The initial filling simulations of the lower region (mouse holes) of a prototypic DPC show successful removal of the inner space voids and smooth, even progression of the liquid level. In the initial phase, flow through a pipe that is similar to the drain pipe in a DPC will be investigated separately to gain valuable insight of flow regime inside a pipe. The initial experimental setups for validating the computational filling model have been designed, and the various assembly parts are being procured. The experience gained from the initial experiments will be applied to the next steps toward a full-scale demonstration and to the validation of multiphysics filling simulation models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Compact assembly for production of medical isotopes via photonuclear reactions

The invention provides a method for generating medical isotopes, the method comprising contacting a primary radiation beam with a converter for a time sufficient to produce a secondary beam of gamma particles, and contacting the beam of gamma particles to a target, where the cross section dimension of the beam of gamma particles is similar to the cross section dimension of the target. Both the converter and target are small in diameter and very closely spaced. Also provided is a system for producing medical isotopes, the device comprising a housing having a first upstream end and a second downstream end, a radiotransparent channel (collimator) with a first upstream end and a downstream end, wherein the upstream end is adapted to receive a radiation beam, a target positioned downstream of the downstream end of the channel and coaxially aligned with the channel, wherein the target has a cross section that is similar to the cross section of the channel.

Nolen, Jr., Jerry A.↗

Tunable structural color of bottlebrush block copolymers through direct-write 3D printing from solution

Additive manufacturing of functional materials is limited by control of microstructure and assembly at the nanoscale. In this work, we integrate nonequilibrium self-assembly with direct-write three-dimensional (3D) printing to prepare bottlebrush block copolymer (BBCP) photonic crystals (PCs) with tunable structure color. After varying deposition conditions during printing of a single ink solution, peak reflected wavelength for BBCP PCs span a range of 403 to 626 nm (blue to red), corresponding to an estimated change in d-spacing of >70 nm (Bragg- Snell equation). Physical characterization confirms that these vivid optical effects are underpinned by tuning of lamellar domain spacing, which we attribute to modulation of polymer conformation. Using in situ optical microscopy and solvent-vapor annealing, we identify kinetic trapping of metastable microstructures during printing as the mechanism for domain size control. More generally, we present a robust processing scheme with potential for on-the-fly property tuning of a variety of functional materials.

36 MATERIALS SCIENCE↗

Ultrafast quantum photonics enabled by coupling plasmonic nanocavities to strongly radiative antennas

Quantum emitters coupled to plasmonic nanostructures can act as exceptionally bright sources of single photons, operating at room temperature. Plasmonic mode volumes supported by these nanostructures can be several orders of magnitude smaller than the cubic wavelength, which leads to dramatically enhanced light–matter interactions and drastically increased photon production rates. However, when increasing the light localization further, these deeply subwavelength modes may in turn hinder the fast outcoupling of photons into free space. Plasmonic hybrid nanostructures combining a highly confined cavity mode and a larger antenna mode circumvent this issue. We establish the fundamental limits for quantum emission enhancement in such systems and find that the best performance is achieved when the cavity and antenna modes differ significantly in size. We experimentally support this idea by photomodifying a nanopatch antenna deterministically assembled around a nanodiamond known to contain a single nitrogen–vacancy (NV) center. As a result, the cavity mode shrinks, further shortening the NV fluorescence lifetime and increasing the single-photon brightness. Our analytical and numerical simulation results provide intuitive insight into the operation of these emitter–cavity–antenna systems and show that this approach could lead to single-photon sources with emission rates up to hundreds of THz and efficiencies close to unity.

47 OTHER INSTRUMENTATION↗

Pressurized Water Reactor Gadolinia Pin Location Optimization

This report presents the results of lattice optimization studies performed to find optimum locations for gadolinia burnable absorber (BA) rods in pressurized water reactor (PWR) lattice fuel designs. Initial excess reactivity suppression allows core designers to further improve operational economics by extending cycle length. Gadolinia BAs are commonly used in boiling water reactor assembly designs for this purpose. In recent years, gadolinia absorbers have been used in PWR designs owing to their longer effectiveness for reactivity suppression compared with common BAs used in PWR assemblies. This report examines the optimum gadolinia pin placement in 17 × 17 PWR lattices at different fuel and gadolinia concentrations for optimized lattice performance, using the SCALE/Polaris lattice physics code. The completed work is continuation of the Light Water Reactor LEU+ Lattice Optimization (ORNL/TM-2021/2366) project. An optimization driver called the metaheuristic optimization tool (MOT) is used to automate domain space exploration and optimization of the lattice designs. Heuristics from previous light-water reactor (LWR) lattice optimization studies were used to construct the objective function and define the domain space for optimization. This work successfully demonstrated that the optimization algorithms of MOT can generate feasible, nonproprietary PWR lattice designs with gadolinia.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Densification Pressure Optimization of MOF-808-Based Membranes for Lithium Metal Batteries

The use of metal–organic frameworks (MOFs) in hybrid electrolytes for lithium (Li) metal batteries has grown in prominence in recent years, primarily due to the chemical tunability of the MOF’s pore structures, which can directly influence Li–ion transport properties. The most attractive form factor for a MOF electrolyte is a thin, flexible membrane, which requires the application of pressure to increase the contact between the MOF particles. Herein, a systematic study of the influence of pressure on the properties of MOF-808-based membranes is presented. It is shown that when a dry, roll-pressed membrane is subjected to pressure ≥120 MPa, a total loss of crystallinity and a significant loss of porosity is observed. Alternatively, a slurry-cast membrane, compressed under controlled pressures, can maintain crystallinity and porosity while decreasing the interparticle void space. Interesting, the conductivity of the membranes infiltrated with liquid electrolyte is not greatly affected by the pressure applied, though ultimately it is shown that for cycling with Li metal, compressed membranes with compact particles are preferred. In conclusion, this study highlights the critical importance of controlling the pressure applied to MOF-based membranes during fabrication and during cell assembly and lays out the foundation for further investigation of how to optimize membrane fabrication for hybrid electrolytes that use MOFs as the dominate component.

25 ENERGY STORAGE↗

The DESI one-per cent survey: exploring the halo occupation distribution of luminous red galaxies and quasi-stellar objects with AbacusSummit

ABSTRACT We present the first comprehensive halo occupation distribution (HOD) analysis of the Dark Energy Spectroscopic Instrument (DESI) One-Percent Survey luminous red galaxy (LRG) and Quasi Stellar Object (QSO) samples. We constrain the HOD of each sample and test possible HOD extensions by fitting the redshift-space galaxy 2-point correlation functions in 0.15 < r < 32 h−1 Mpc in a set of fiducial redshift bins. We use AbacusSummit cubic boxes at Planck 2018 cosmology as model templates and forward model galaxy clustering with the AbacusHOD package. We achieve good fits with a standard HOD model with velocity bias, and we find no evidence for galaxy assembly bias or satellite profile modulation at the current level of statistical uncertainty. For LRGs in 0.4 < z < 0.6, we infer a satellite fraction of $f_\mathrm{sat} = 11\pm 1~{y{\ \mathrm{per\,cent}}}$, a mean halo mass of $\log _{10}\overline{M}_h/M_\odot =13.40^{+0.02}_{-0.02}$, and a linear bias of $b_\mathrm{lin} = 1.93_{-0.04}^{+0.06}$. For LRGs in 0.6 < z < 0.8, we find $f_\mathrm{sat}=14\pm 1~{{\ \mathrm{per\,cent}}}$, $\log _{10}\overline{M}_h/M_\odot =13.24^{+0.02}_{-0.02}$, and $b_\mathrm{lin}=2.08_{-0.03}^{+0.03}$. For QSOs, we infer $f_\mathrm{sat}=3^{+8}_{-2}\mathrm{per\,cent}$, $\log _{10}\overline{M}_h/M_\odot = 12.65^{+0.09}_{-0.04}$, and $b_\mathrm{lin} = 2.63_{-0.26}^{+0.37}$ in redshift range 0.8 < z < 2.1. Using these fits, we generate a large suite of high fidelity galaxy mocks, forming the basis of systematic tests for DESI Y1 cosmological analyses. We also study the redshift-evolution of the DESI LRG sample from z = 0.4 up to z = 1.1, revealling significant and interesting trends in mean halo mass, linear bias, and satellite fraction.

79 ASTRONOMY AND ASTROPHYSICS↗

Metal–Oxo Cluster Formation Using Ammonium and Sulfate to Differentiate M IV (Th, U, Ce) Chemistries

Isolating isostructural compounds of tetravalent metals M IV (Zr, Hf, Ce, Th, U, Pu, Np) improves our understanding of metal hydrolysis and coordination behavior across the periodic table. These metals form polynuclear clusters typified by the hexamer [M IV 6 O 4 (OH) 4 ] 12+ . Exploiting the ammonium M IV -sulfate (Ce IV , Th IV , and U IV ) phase space targeting rapid crystallization, we isolate the common hexamer [M IV 6 (OH) 4 (O) 4 ] 12+ but with different numbers of capping sulfates and water molecules for Ce IV , Th IV , and U IV . Furthermore, these phases allowed a direct comparison of bonding trends across the series. Upon cocrystallization with the hexamers, higher complex structures can be identified. Thorium features assemblies with monomer-linked hexamer chains. Uranium features assemblies with sulfate-bridged hexamers and the supramolecular assembly of 14 hexamers into the U 84 , [U 6 (OH) 4 (O) 4 ) 14 (SO 4 ) 120 (H 2 O) 42 ] 72– . Last, cerium showcases the isolation from monomers to the Ce 62 , [Ce 62 (OH) 30 (O) 58 (SO 4 ) 71 (H 2 O) 33.25 ] 41– . Furthermore, small-angle X-ray scattering (room temperature) shows ammonium-induced cluster assembly for Ce IV but minimal reactivity for U IV and Th IV . In this study, because the phases crystallized at elevated temperature demonstrates favorable cluster assembly, these solution phase results were surprising and suggest some other characteristics such as Ce’s facile redox behavior, contributes to its solution-phase speciation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Toward Resilient Heterogeneous Computing Workflow through Kokkos-DataSpaces Integration

With the growing number of applications designed for heterogeneous HPC devices, application programmers and users are finding it challenging to compose scalable workflows as ensembles of these applications, that are portable, performant and resilient. The Kokkos C++ library has been designed to simplify this cumbersome procedure by providing an intra-application uniform programming model and portable performance. However, assembling multiple Kokkos-enabled applications into a complex workflow is still a challenge. Although Kokkos enables a uniform programming model, the inter-application data exchange still remains a challenge from both performance and software development cost perspectives. In order to address this issue, we propose a Kokkos-DataSpaces Integration, with the goal of providing a virtual shared-space abstraction that can be accessed concurrently by all applications in an Kokkos workflow, thus extending Kokkos to support inter-application data exchange.

97 MATHEMATICS AND COMPUTING↗

Multilayer DNA Origami with Terminal Interfaces That Are Flat and Wide-Area

DNA origami is a popular nanofabrication strategy that employs self-assembly of a long single scaffold strand, typically less than 10 kilobases in length, with hundreds of shorter staple strands into a desired shape. In particular, origami arranged as a single-layer rectangle has proven popular as flat pegboards that can display functionalities at staple-strand breakpoints, off the sides of the constituent double helices, with a ~5.3 nm rhombic-lattice spacing. For applications that demand tighter spacing, functionalities can be displayed instead on the termini of helices of multilayer DNA origami. However, pegboards with the greatest addressable surface area are often found to be the most versatile. Given the practical limitations of the length of the scaffold that can be easily realized, designs that minimize the length of each helix would have advantages for maximizing the number of helices and therefore the number of addressable pixels on each terminal surface. Here we present an architecture for multilayer DNA origami displaying flush terminal interfaces from over 200 helices that each are only 5.3 turns in length. As a result, we characterize an example using cryo-EM imaging paired with single-particle analysis for further analysis of the global structure.

59 BASIC BIOLOGICAL SCIENCES↗

Multi-Objective Optimization of Uranium Target Assembly–3: A Comparison of Genetic and Traditional Methods

Commonly produced as a byproduct of uranium fission, 99 Mo is a key medical isotope that is in high demand in the United States. An international goal is to switch from medical isotope production technologies that require highly enriched uranium to medical isotope production technologies that require only low-enriched uranium. Niowave Inc. is contributing to this goal by developing an accelerator-driven subcritical assembly called the Uranium Target Assembly (UTA). This work compares the performance of Dakota’s Multi-Objective Genetic Algorithm (MOGA) against traditional sensitivity analysis in the neutronic optimization of the UTA-3 system. The design objectives are k-eigenvalue (k eff ) and natural uranium fission power, which are directly correlated with the amount of 99 Mo produced. Dakota:MOGA did not perform as well as human engineering ingenuity in optimization studies with high numbers of input parameters, such as fuel rod type selection and fuel rod placement. However, Dakota:MOGA did outperform traditional sensitivity analysis in optimization studies with fewer than 20 parameters and revealed the degree to which each parameter influences the optimal design space for k eff and natural uranium fission power (to a lesser extent). As the design model became more complex in the final stage of design, the computational resources required to calculate the design objective values in the Monte Carlo N-Particle transport code from selected input parameter combinations limited Dakota:MOGA’s performance, and, unfortunately, human intervention was required to discern the optimal design space. In conclusion, future work will attempt to reduce computational resource constraints by incorporating areduced-order neutronics model into the optimization cycle.

Accelerator-driven systems↗

Exploring Microphase Separation in Semi-Fluorinated Diblock Copolymers: A Combined Experimental and Modeling Investigation

We report the combined experimental and theoretical study of the bulk self-assembly behavior of polystyrene-blockpoly( 2,3,4,5,6-pentafluorostyrene) diblock copolymers. These block copolymers were designed to create highly antagonistic blocks (with a high Flory−Huggins interaction parameter, χ) with minimum disruption to the molecular construct (i.e., only replacing five hydrogen atoms with five fluorine atoms). A large library of diblock copolymers (41 samples) was synthesized by reversible addition− fragmentation chain transfer (RAFT) polymerization to map out a major portion of the phase space. All block copolymers exhibited narrow molecular weight distributions with dispersity (D) values between 1.07 and 1.32, and subsequent thermal annealing revealed phase separation into well-defined nanoscale morphologies depending on their molecular composition, as determined from small-angle X-ray scattering and transmission electron microscopy analyses, with an experimental phase diagram being constructed. The χ value at 25 °C for this block copolymer was estimated to be 0.2 using strong segregation theory, based on trends in phase-separated domain spacing and interfacial width. When applying theoretical approaches, the majority of the domain spacing data trends were captured by a coil−coil diblock copolymer model; however, a better fit to the data for samples with shorter fluorinated blocks was obtained with a rod−coil model, indicating that the chains in these fluorinated blocks likely have a higher inherent stiffness and were thus rod-like. This observation demonstrates that, due to the very high value of χ, a transition from coil−coil to rod−coil behavior can be obtained purely by reducing the length of the stiffer of the two blocks and without varying temperature or the chemical composition of the polymers. Here, this work showcases the presence of strong microphase separation within AB diblock copolymers despite the relatively similar chemical composition of the constituent “A” and “B” units, with a clear transition from rod−coil to coil−coil segregation behavior.

RAFT polymerization↗

Selective-Area Remote Epitaxy of ZnO Microrods Using Multilayer–Monolayer-Patterned Graphene for Transferable and Flexible Device Fabrications

Here, selective-area remote epitaxy (SA-REpi) is demonstrated for fabricating mechanically releasable position-controlled ZnO microrod (MR) arrays from donor wafers in an arrayed form. Intaglio-patterned graphene, consisting of basal single-layer graphene (SLG) overlayered with multilayer graphene (MLG) patterned with perforated holes, is transferred onto a GaN/Al 2 O 3 wafer on which the hydrothermal synthesis is performed for growing ZnO MRs. The basal SLG area exposed through the MLG pattern yields ZnO MRs, whereas the MLG plateau inhibits the growth. The noncovalent remote epitaxial heterointerface enables the release of the MR overlayer in the arrayed form, and the original source wafer is refurbished for reproducibly repeating the SA-REpi. Density-functional theory calculations suggest that localized surface charge density is induced on the surface of SLG by the underlying GaN across ultrathin SLG, which possibly provides a driving force for precursor adatoms and the following remote epitaxy of ZnO. In contrast, the induction of the charge density redistribution does not clearly occur through MLG; so, that keeps the surface of MLG nearly charge-neutral. The diameter and spacing of ZnO MRs are controlled in a designed way by changing the pattern geometries. High-resolution scanning transmission electron microscopy reveals the remote heteroepitaxial relationship at an atomic level. The remote epitaxy is expected to provide an ideal platform to transfer the addressable spatial arrays of nano- or micro-architecture semiconductor components to arbitrary target surfaces directly after the growth without the assembly procedures.

36 MATERIALS SCIENCE↗

Multifidelity uncertainty quantification with models based on dissimilar parameters

Multifidelity uncertainty quantification (MF UQ) sampling approaches have been shown to significantly reduce the variance of statistical estimators while preserving the bias of the highest-fidelity model, provided that the low-fidelity models are well correlated. However, maintaining a high level of correlation can be challenging, especially when models depend on different input uncertain parameters, which drastically reduces the correlation. Existing MF UQ approaches do not adequately address this issue. In this work, we propose a new sampling strategy that exploits a shared space to improve the correlation among models with dissimilar parameterization. We achieve this by transforming the original coordinates onto an auxiliary manifold using the adaptive basis (AB) method (Tipireddy and Ghanem, 2014). The AB method has two main benefits: (1) it provides an effective tool to identify the low-dimensional manifold on which each model can be represented, and (2) it enables easy transformation of polynomial chaos representations from high- to low-dimensional spaces. This latter feature is used to identify a shared manifold among models without requiring additional evaluations. Here we present two algorithmic flavors of the new estimator to cover different analysis scenarios, including those with legacy and non-legacy high-fidelity (HF) data. We provide numerical results for analytical examples, a direct field acoustic test, and a finite element model of a nuclear fuel assembly. For all examples, we compare the proposed strategy against both single-fidelity and MF estimators based on the original model parameterization.

42 ENGINEERING↗

Trajectory Optimization via Unsupervised Probabilistic Learning On Manifolds

This report investigates the use of unsupervised probabilistic learning techniques for the analysis of hypersonic trajectories. The algorithm first extracts the intrinsic structure in the data via a diffusion map approach. Using the diffusion coordinates on the graph of training samples, the probabilistic framework augments the original data with samples that are statistically consistent with the original set. The augmented samples are then used to construct conditional statistics that are ultimately assembled in a path-planing algorithm. In this framework the controls are determined stage by stage during the flight to adapt to changing mission objectives in real-time. A 3DOF model was employed to generate optimal hypersonic trajectories that comprise the training datasets. The diffusion map algorithm identfied that data resides on manifolds of much lower dimensionality compared to the high-dimensional state space that describes each trajectory. In addition to the path-planing worflow we also propose an algorithm that utilizes the diffusion map coordinates along the manifold to label and possibly remove outlier samples from the training data. This algorithm can be used to both identify edge cases for further analysis as well as to remove them from the training set to create a more robust set of samples to be used for the path-planing process.

42 ENGINEERING↗

Mooring System Cost Estimates for Wave Energy Farms in Shared Mooring Arrays

As wave energy converters (WECs) become more advanced and cost-efficient, so too must their mooring systems. A key question in the development plans for WECs is the cost of the mooring system, particularly for large wave farms. WEC devices deployed in a WEC farm array, where each device can be connected by shared mooring lines in various array layouts, have potential to reduce mooring system costs significantly. This paper presents the modeling and designing of mooring systems for large WEC arrays and the calculation of the cost of each mooring system to determine the change in cost as the number of WECs in a farm increases. A baseline mooring system for a single floating oscillating water column (OWC) WEC was developed for this analysis. The mooring system utilizes four anchored mooring lines connected to a square assembly of wire rope mooring lines, supported by four floating buoys, and attached to the floating WEC by four polyester rope mooring lines. This assembly, referred to as a floating cell, can be tiled to form various rectangular WEC arrays. The objective of this analysis is to determine how the mooring system cost changes as more WECs are added to an array layout, each with their own interconnected floating cell. To do this, complete mooring systems need to be designed for each WEC array layout. To narrow down the design space of a WEC array mooring system, a couple assumptions were made. It was assumed that the floating cell parameters of the baseline design were to stay constant across all floating cells in the WEC array. It was also assumed that the anchored mooring lines would be of the baseline configuration, a predominantly chain mooring line with a short section of polyester rope near the fairlead, and a drag-embedment anchor. These anchored lines were assumed to extend from the outer edges of the WEC array, inline with the headings of the wire rope mooring lines of the floating cells, or diagonal if extending from a corner of the WEC array. Full mooring systems were designed for 2xN and NxN WEC array layouts and efficiently simulated in the mooring dynamics simulation tool, MoorDyn, to ensure all dynamic constraints were met. The system costs were calculated and then refined by shortening unnecessary chain line lengths and reducing the chain diameters of the downstream anchored mooring lines. It was found that, in general, mooring system costs per WEC decrease when WECs are installed in an array. Compared to the baseline mooring system for a single WEC, the 2x3 mooring system array had the lowest mooring system cost per WEC, reducing the cost per WEC by 59%. The 3x3 and 4x4 array mooring systems also saw significant reductions in cost per WEC but had negligible cost savings between the two designs, primarily because the larger 4x4 mooring system requires larger chain diameters, which increases cost. These results provide an interesting glimpse into modeling, designing, and calculating the cost of mooring systems for large WEC arrays.

cost↗

Microbial Tracking-2, a metagenomics analysis of bacteria and fungi onboard the International Space Station

The International Space Station (ISS) is a unique and complex built environment with the ISS surface microbiome originating from crew and cargo or from life support recirculation in an almost entirely closed system. The Microbial Tracking 1 (MT-1) project was the first ISS environmental surface study to report on the metagenome profiles without using whole-genome amplification. The study surveyed the microbial communities from eight surfaces over a 14-month period. The Microbial Tracking 2 (MT-2) project aimed to continue the work of MT-1, sampling an additional four flights from the same locations, over another 14 months. Eight surfaces across the ISS were sampled with sterile wipes and processed upon return to Earth. DNA extracted from the processed samples (and controls) were treated with propidium monoazide (PMA) to detect intact/viable cells or left untreated and to detect the total DNA population (free DNA/compromised cells/intact cells/viable cells). DNA extracted from PMA-treated and untreated samples were analyzed using shotgun metagenomics. Samples were cultured for bacteria and fungi to supplement the above results. Staphylococcus sp. and Malassezia sp. were the most represented bacterial and fungal species, respectively, on the ISS. Overall, the ISS surface microbiome was dominated by organisms associated with the human skin. Multi-dimensional scaling and differential abundance analysis showed significant temporal changes in the microbial population but no spatial differences. The ISS antimicrobial resistance gene profiles were however more stable over time, with no differences over the 5-year span of the MT-1 and MT-2 studies. Twenty-nine antimicrobial resistance genes were detected across all samples, with macrolide/lincosamide/streptogramin resistance being the most widespread. Metagenomic assembled genomes were reconstructed from the dataset, resulting in 82 MAGs. Functional assessment of the collective MAGs showed a propensity for amino acid utilization over carbohydrate metabolism. Co-occurrence analyses showed strong associations between bacterial and fungal genera. Culture analysis showed the microbial load to be on average 3.0 × 10 5 cfu/m 2 . Utilizing various metagenomics analyses and culture methods, we provided a comprehensive analysis of the ISS surface microbiome, showing microbial burden, bacterial and fungal species prevalence, changes in the microbiome, and resistome over time and space, as well as the functional capabilities and microbial interactions of this unique built microbiome. Data from this study may help to inform policies for future space missions to ensure an ISS surface microbiome that promotes astronaut health and spacecraft integrity.

59 BASIC BIOLOGICAL SCIENCES↗