Glass-engraved metasurfaces: The path to ultra-low reflectance, extreme broadband performance, and high acceptance angle for high power laser applications
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Materials science↗
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A path for lignin valorization via additive manufacturing of high-performance sustainable composites with enhanced 3D printability
Here, we report the manufacture of printable, sustainable polymer systems to address global challenges associated with high-volume utilization of lignin, an industrial waste from biomass feedstock. By analyzing a common three-dimensional printing process—fused-deposition modeling—and correlating the printing-process features to properties of materials such as acrylonitrile-butadiene-styrene (ABS) and nylon, we devised a first-of-its-kind, high-performance class of printable renewable composites containing 40 to 60 weight % (wt %) lignin. An ABS analog made by integrating lignin into nitrile-butadiene rubber needs the presence of a styrenic polymer to avoid filament buckling during printing. However, lignin-modified nylon composites containing 40 to 60 wt % sinapyl alcohol–rich, melt-stable lignin exhibit enhanced stiffness and tensile strength at room temperature, while—unexpectedly—demonstrating a reduced viscosity in the melt. Further, incorporation of 4 to 16 wt % discontinuous carbon fibers enhances mechanical stiffness and printing speed, as the thermal conductivity of the carbon fibers facilitates heat transfer and thinning of the melt. We found that the presence of lignin and carbon fibers retards nylon crystallization, leading to low-melting imperfect crystals that allow good printability at lower temperatures without lignin degradation.
36 MATERIALS SCIENCE↗
A fivefold UO$_2^{2+}$ node is a path to dodecagonal quasicrystal approximants in coordination polymers [plus supplemental information]
Aperiodic formations continue to focus interest in areas ranging from advanced scientific theories to practical everyday applications. Starting from diverse and tightly bonded intermetallic compounds, this world showed an important breakthrough toward the so-called soft systems of meso/macroscale: liquid crystals, thin films, polymers, proteins, etc. This work opens a route for making bulk quasicrystals (QC) in an unprecedented but very common area, with molecular ligands. Since these systems are, to a large extent, transparent, they extend the possible areas of QC application to previously unreachable corners, e.g., photonics. We combined efficient bridging ligands with uranyl pentagonal bonding centers and, unexpectedly, brought the unique attributes of f-element coordination chemistry to an interdisciplinary area of aperiodic formations. Taking advantage of the planar coordination of uranyl ions, we were able to direct the structure expansion solely in two directions with a characteristic snub square tiling, a predicted but previously unobtainable dodecagonal approximant.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Revealing the Reaction Path of UVC Bond Rupture in Cyclic Disulfides with Ultrafast X-ray Scattering
Disulfide bonds are ubiquitous molecular motifs that influence the tertiary structure and biological functions of many proteins. Yet it is well known that the disulfide bond is photolabile when exposed to UVC radiation. The deep-UV induced S-S bond fragmentation kinetics on very fast time scales are especially pivotal to fully understand the photostability and photodamage repair mechanisms in proteins. In 1,2-dithiane, the smallest saturated cyclic molecule that mimics biologically active species with S-S bonds, we investigate the photochemistry upon 200 nm excitation by femtosecond time-resolved X-ray scattering in the gas phase using an X-ray free electron laser. In the femtosecond time domain, we discover a very fast reaction that generates molecular fragments with one and two sulfur atoms. On picosecond and nanosecond timescales, a complex network of reactions unfolds that, ultimately, completes the sulfur dissociation from the parent molecule.
74 ATOMIC AND MOLECULAR PHYSICS↗
A chemical path to quantum information
The second quantum revolution is rapidly transforming fields like structural biology, cryptography, and condensed matter physics. The qubit is the core quantum unit, which has an infinite number of possible configurations through the superposition of its quantum states. This quantum property provides a unique approach for solving problems in computing, sensing, and metrology. Creating and manipulating qubits is a grand challenge, leading to a plethora of viable approaches. Spinbased molecular qubits are promising because they unify atomic scale spatial precision with structural customization for systems integration. Lombardi et al. exemplify this approach by constructing an electronic spin-based molecular qubit from a carefully engineered state in nanoscale graphene, providing an elegant example of atomic control over qubit design.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Patterns of Gene Content and Co-occurrence Constrain the Evolutionary Path toward Animal Association in Candidate Phyla Radiation Bacteria
Studying the genetic differences between related microorganisms from different environment types can indicate factors associated with their movement among habitats. This is particularly interesting for bacteria from the Candidate Phyla Radiation because their minimal metabolic capabilities require associations with microbial hosts.
59 BASIC BIOLOGICAL SCIENCES↗
Stability and Convergence of the String Method for Computing Minimum Energy Paths
Not provided.
Mathematics↗
Superbeams and neutrino factories — Two paths to intense accelerator-based neutrino beams
High-energy and high-beam power accelerators are extensively used for the neutrino physics research. At present, the leading operational facilities are the J-PARC facility in Japan, which recently approached 0.5 MW of the 30 GeV proton beam power, and the Fermilab Main Injector complex that delivers over 0.75 MW of 120 GeV protons on the neutrino target. Besides such type of neutrino superbeams, the concept of neutrino factories offers great promise for particle physics research. In this brief review we present the status and planned upgrades of the J-PARC and Fermilab accelerators and leading proposals for the next generation accelerator-based facilities of both types, their challenges and required and ongoing accelerator R&D programs aimed to address corresponding performance and cost risks.
43 PARTICLE ACCELERATORS↗
MFIX-Exa: A path toward exascale CFD-DEM simulations
MFIX-Exa is a computational fluid dynamics–discrete element model (CFD-DEM) code designed to run efficiently on current and next-generation supercomputing architectures. MFIX-Exa combines the CFD-DEM expertise embodied in the MFIX code—which was developed at NETL and is used widely in academia and industry—with the modern software framework, AMReX, developed at LBNL. The fundamental physics models follow those of the original MFIX, but the combination of new algorithmic approaches and a new software infrastructure will enable MFIX-Exa to leverage future exascale machines to optimize the modeling and design of multiphase chemical reactors.
97 MATHEMATICS AND COMPUTING↗
Data for Robust Paths to Net Greenhouse Gas Mitigation and Negative Emissions via Advanced Biofuels
This zip file contains a UNIX-format DayCent model executable, input files, automation code, and associated directory structure necessary to re-produce the DayCent analysis underlying the manuscript. The main script “autodaycent.py” (written for Python 2.7) opens an interactive command line routine that facilitates: Calibrating the DayCent pine growth model; Initializing DayCent for a set of case studies sites; Executing an ensemble of model runs representing case study site reforestation, grassland restoration, or conversion to switchgrass cultivation; and Results analysis & generation of manuscript Fig. 3. Note that the interactive analysis code requires that all input files to be contained in the directory structure as uploaded, without modification. Executable versions of the DayCent model compatible with other operating systems are available upon request.
Feedstock Production↗
Creating Human Readable Path Constraints from Symbolic Execution.
Abstract not provided.
Amon, Tod Tracy↗
Accelerating Control Systems with GitOps: A Path to Automation and Reliability
GitOps is a foundational approach for modernizing infrastructure by leveraging Git as the single source of truth for declarative configurations. The poster explores how GitOps transforms traditional control system infrastructure, services and applications by enabling fully automated, auditable, and version-controlled infrastructure management. Cloud-native and containerized environments are shifting the ecosystem not only in the IT industry but also within the computational science field, as is the case of CERN and Diamond Light Source among other Accelerator/Science facilities which are slowly shifting towards modern software and infrastructure paradigms. The ACORN project, which aims to modernize Fermilab’s control system infrastructure and software is implementing proven best-practices and cutting-edge technology standards including GitOps, containerization, infrastructure as code and modern data pipelines for control system data acquisition and the inclusion of AI/ML in our accelerator complex.
Gonzalez, M. [Fermilab]↗
Final Report: Thin Silicon Solar Cells - A Path to 35% Shockley-Queisser Limits
Carrier selective contacts have revolutionized efficiencies of silicon solar cell, with the most recent efficiencies showing 26.3% efficiency. The project has substantially advanced the understanding and state of the art in carrier selective contacts, providing experimental and conceptual advances. Additionally, over the course of the project, there has been increasing interest on the development of silicon based tandems, and the project provided several critical advances that support the development of silicon-based tandems. Key outcomes of the project include: Highest voltage from a carrier selective contact solar cell Demonstration of GaP as a selective carrier contact, using intrinsic a-Si as a membrane layer Demonstration of highest efficiency solar cell using MoOx as a carrier selective contact Fundamental processes in the carrier selective contacts, including advances in understanding transport in carrier selective contact Identification of processes and approaches to circumvent minority carrier lifetime degradation of silicon during growth of III-V’s on silicon Demonstration of approaches to improve absorption in solar cells using improved rear reflectors Improved understanding of processes that control the FF of a solar cell First demonstration of a GaP/Si heterostructure solar cell using GaP as a hetero-emitter
14 SOLAR ENERGY↗
Materials path toward improved energy efficiency for High Energy Physics accelerators
For nearly fifty years researchers working with particle accelerators have envisioned reducing their initial and operating costs by substituting the intermetallic compound Nb 3 Sn for Nb as the cavity interior surface. The goal has remained elusive, stymied especially by the fall of cavity quality factor (representing increasing energy consumption) with increasing gradient (the amount of accelerator need to reach an energy goal). While one research group reported making a few cavities free of the problem, no one has reported how this comes about or has reproduced the improvement. We believe that insufficient understanding is responsible. We report here findings of a detailed, systematic study of the formation of Nb 3 Sn coatings on Nb, relating structure and properties of the coating to the process parameters and substrate materials on the one hand, and RF surface impedance and SRF cavity performance on the other was carried out, focusing on the two step (nucleation – deposition) tin vapor diffusion process. Major outcomes are: The choice of initial surface preparation (BCP etc) has no discernable impact on any quality of the final coating; Though tin chloride serves as the coating nucleant, no trace could be found by any means of chlorine after nucleation or coating; No evidence was found for any substantive impact of the details of the nucleation on the ultimate coating, as long as it was done within the frequently used range; The coating forms as Nb 3 Sn crystals by tin from the vapor diffusing down grain boundaries to the Nb interface and growing there. Higher temperature and longer time lead to larger, but otherwise substantially identical crystals; All coatings exhibited roughness on the micron scale. Testing the effect of coating surface modification technologies in use by the community, only a carefully tailored electropolish showed significant benefit; and, Preliminary results indicate that Ti contamination may be associated with falling gradient. Two particular item appear promising for future work. The effect of surface topography in the range seen here on performance is significant for niobium. The nature and impact on Nb 3 Sn, if any, needs to be understood and managed. At what level Ti, Ta or other impurities affects the performance of Nb 3 Sn needs to be understood.
36 MATERIALS SCIENCE↗
lmprovements and Path Forward for Regulatory Acceptance of SAS4A/SASSYS-1
In the U.S., a key component of the commercialization of advanced reactors is completion of a license application, which must ultimately be approved by the Nuclear Regulatory Commission (NRC). The NRC’s approval of the license application is contingent on, among other things, satisfactory demonstration of the design basis and response to transient and accident scenarios using accepted codes and methods. This effort seeks to improve the regulatory acceptability of the SAS4A/SASSYS-1 advanced reactor design and safety analysis system software by identifying and addressing gaps in the SAS4A/SASSYS-1 documentation basis that support software qualification and dedication. The software’s unique capabilities to assess inherent fast spectrum feedback effects and passive safety features, which facilitate assessment of key safety metrics, position it as a key licensing tool in the field of sodium-cooled fast reactors (SFR).
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Path forward for dealing with uncertainties in the radiologic source term (RST) for Pahute Mesa for the UGTA activity
This report aims to determine if it is feasible to reduce uncertainty in the radiological source term (RST) inventory for Areas 19 and 20 at Pahute Mesa with the given resources.
07 ISOTOPE AND RADIATION SOURCES↗
A Proposed Path Forward for Transportation of High-Assay Low-Enriched Uranium
Many of the advanced reactors that are being designed will use high-assay low-enriched uranium (HALEU) as the reactor fuel. HALEU is fuel that is enriched between 5% – 20% uranium-235. With the change to higher enriched material, the industry will have new challenges with the development and regulatory approval of enrichment and fuel fabrication facilities and suitable transportation packages to support the economic use of HALEU materials. One area of concern relates to ensure sub-criticality of the material during transportation as identified by the Nuclear Energy Institute (NEI). To evaluate the relevant work, experts, and industry perspectives on HALEU, a workshop was organized to share relevant experience and insights into HALEU transportation, handling, and management. At the August 30 and 31, 2018 workshop, NEI and industry provided the following recommendations to DOE and the national lab complex. 1. DOE and the lab complex should communicate and educate the Nuclear Regulatory Commission (NRC) on criticality issues related to HALEU. 2. Idaho National Laboratory (INL) should support work needed to certify package design for the transportation of HALEU. a. Suggest amending the Certificate of Compliance of an existing package used for the shipment of commercial quantities. b. Suggest DOE provide funding to package designer(s) for analysis and engineering work for a package to be submitted to NRC for approval. 3. INL should provide specific, or a range, of the expected impurities that will be present in recycled naval fuel. 4. In the longer term, DOE and the lab complex should increase the availability of criticality benchmark data to further reduce conservatism in package design. In addition, a couple key takeaways were identified, including: 1. Although the labs can provide additional criticality experiments, industry has enough data to license facilities, overpacks, and cylinders. Validation from additional critical experiments to establish less uncertainty in the benchmarks will be helpful. 2. A collective effort from industry is needed to express consistency on how much information exists or is needed related to criticality. Based on interactions with industry, DOE, and national laboratories, it appears that large-volume transportation of fresh HALEU appears feasible from a criticality perspective. Specifically, an initial review of applicable criticality benchmark experiments identified numerous applicable experiments. However, a more thorough review of a realistic transportation package design is suggested. Therefore, the following next steps are proposed: 1. Evaluate a large volume package with uranium dioxide enriched to 20%. Specifically, the GNF-A NPC package was proposed as a potentially viable option. 2. Based on the results of (1), determine if additional package designs and fuel material should be evaluated. 3. Based on the results of (1), determine if additional criticality experiments would be beneficial to improve the margins for criticality due to uncertainties. 4. Determine DOE transportation needs (packages sizes, shielding requirements, handling/operational requirements, and timing of availability) related to HALEU. 5. Continue to interface with NEI and interested industry companies to determine the appropriate time to engage the NRC.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗