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DOE OSTI2020

Covalent Linkage and Macrocylization Preserve and Enhance Synergistic Interactions in Catalytic Amyloids

The self-assembly of short peptides into catalytic amyloid-like nanomaterials has proven to be a powerful tool in both understanding the evolution of early proteins and identifying new catalysts for practically useful chemical reactions. Here we demonstrate that both parallel and antiparallel arrangements of beta-sheets can accommodate metal ions in catalytically productive coordination environments. Moreover, synergistic relationships, identified in catalytic amyloid mixtures, can be captured in macrocyclic and sheet-loop-sheet species, that offer faster rates of assembly and provide more complex asymmetric arrangements of functional groups, thus paving the way for future designs of amyloid-like catalytic proteins. Finally, our findings show how initial catalytic activity in amyloid assemblies can be propagated and improved in more-complex molecules, providing another link in a complex evolutionary chain between short, potentially abiotically produced peptides and modern-day enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Performance Evaluation of a Prototype Moving Packed-Bed Particle/sCO 2 Heat Exchanger

Particle heat exchangers are a critical enabling technology for next generation concentrating solar power (CSP) plants that use supercritical carbon dioxide (sCO 2 ) as a working fluid. This report covers the design, manufacturing and testing of a prototype particle-to-sCO 2 heat exchanger targeting thermal performance levels required to meet commercial scale cost targets. In addition, the the design and assembly of integrated particle and sCO 2 flow loops for heat exchanger performance testing are detailed. The prototype heat exchanger was tested to particle inlet temperatures of 500 °C at 17 MPa which resulted in overall heat transfer coefficients of approximately 300 W/m 2 -K at the design point and cases using high approach temperature with peak values as high as 400 W/m 2 -K

14 SOLAR ENERGY↗

DOE OSTI2022

Design Enhancements for the SNS RFQ Coaxial Coupler

The H⁻ ion linear accelerator at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory operates with reliability that routinely surpasses 90% during scheduled beam operation. With the ambitious goal of eventually achieving at least 95% availability, several upgrade and improvement projects are ongoing. One such project is the modification of the coaxial couplers that transfer radio frequency (RF) power to the accelerator’s Radio Frequency Quadrupole (RFQ). The proposed modification utilizes stub sections and capacitive coupling to construct a physically separable assembly with DC isolation. With a separated coupler assembly, the section that includes the magnetic coupling loop can be permanently mounted to the RFQ which would eliminate the need to re-adjust the couplers after maintenance activities, upgrades, and repairs. Additionally, the modified design would provide increased multipaction suppression with DC biasing and potentially lower thermal gradients across the device. This paper presents the design and simulation results of the project.

Toby, George↗

DOE OSTI2020

The cryoelectron microscopy structure of the human CDK-activating kinase

The human CDK-activating kinase (CAK), a complex composed of cyclin-dependent kinase (CDK) 7, cyclin H, and MAT1, is a critical regulator of transcription initiation and the cell cycle. It acts by phosphorylating the C-terminal heptapeptide repeat domain of the RNA polymerase II (Pol II) subunit RPB1, which is an important regulatory event in transcription initiation by Pol II, and it phosphorylates the regulatory T-loop of CDKs that control cell cycle progression. Here, we have determined the three-dimensional (3D) structure of the catalytic module of human CAK, revealing the structural basis of its assembly and providing insight into CDK7 activation in this context. The unique third component of the complex, MAT1, substantially extends the interaction interface between CDK7 and cyclin H, explaining its role as a CAK assembly factor, and it forms interactions with the CDK7 T-loop, which may contribute to enhancing CAK activity. We have also determined the structure of the CAK in complex with the covalently bound inhibitor THZ1 in order to provide insight into the binding of inhibitors at the CDK7 active site and to aid in the rational design of therapeutic compounds.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Submersible Multistage Centrifugal Pump for Versatile Test Reactor Cartridge Test Loop

Submersible multistage centrifugal pumps are ideal for pumping in narrow confined spaces and achieving necessary head pressures and flow rates. Once a diameter is determined then manipulation of the number of stages and motor speed are all that are required to meet desired flow conditions. The Versatile Test Reactor (VTR) closed loop cartridge systems will need forced convection cooling independent of the main reactor. A multistage centrifugal pump can meet the necessary flow rates and pumping pressures while minimizing space taken. The pump considered for this work was based off a deep well submersible pump, a variation of a multistage centrifugal pump. We experimented with two pump sizes, 5 cm (2 inch) and 7.5 cm (3 inch) diameters. These diameters were chosen to fit into the inner diameter of standard 5 and 7.5 (2 and 3 inch) Schedule 40 pipe, respectively. This made the design for the test loop both simpler and less expensive as the need for an engineered pump housing was eliminated. Initial test cartridge planning indicated space for only a 5 cm (2 inch) diameter pump, though early testing of this size showed the need for an abnormally high-speed and high-power motor. Fine tuning of the cartridge design allowed a pump size increase to 7.5 cm (3 inches), which was the pump size most extensively tested in this work. The test loop is composed of various sizes of PVC and aluminum piping components in a loop configuration. The pump is driven by a Pittman 250 W (1/3 horsepower) electric motor with maximum speed of 3,450 RPM. Testing consisted of running the pump at a constant motor speed while varying a control valve to restrict flow through the loop, with differential pressure and flow rate recorded. This was done for one and two stage configurations for the 5 cm (2 inch) diameter impeller design and one, two, and three stage configurations for the 7.5 cm (3 inch diameter) impeller design, respectively. Due to pumping power requirements, two and three stage 7.5 cm (3 inch) diameter impeller testing at higher flowrates lowered the motor speed substantially. In regions where motor speed could not be maintained constant, the data were discarded. The test loop was also reconfigured to allow for the pump to be tested for pressure drop in a stalled or inoperable (0 RPM) flow condition. Demonstration of adequate natural convection cooling of the test cartridge fuel type is necessary under accident conditions, and this will depend upon the flow resistance through the impeller assembly when the pump is not operating. Thus, accurate knowledge of the effective impeller assembly loss coefficient is important for safety evaluations. The test loop was modified to provide water inlet and outlets on either side of the pump impeller stack, and a metered flow of lab water was provided in order to measure the pressure drop across the cartridges as a function of flowrate. Data from the pump head curve testing developed as part of this work and supported by analysis using pump head affinity laws indicates that a three stage 7.5 cm (3 inch) pump impeller design will meet target requirements for coolant flow within the VTR cartridge sodium cartridge at full power conditions [1] with margin; this corresponds to a flowrate of 45 l/min (12 gpm) at a pressure drop of 6.1 m (20 feet) of water head. The results of the pressure loss measurements across the impeller assembly when the pump is stationary (i.e., at 0 RPM) indicate that the pressure loss coefficient is 0.921 for a two impeller stack configuration; this value is calculated based on the flow velocity through the minimum available flow area within a single stage of the impeller which corresponds to 1.4 cm2.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Mitigated Dissimilar Mass Transfer with Aluminized RAFM Steels in Flowing PbLi at 650°C

To evaluate dissimilar material interactions in flowing eutectic Pb-16at. %Li between fusion-relevant materials and to establish a maximum operating temperature of future blanket designs, a series of thermal convection loop (TCL) experiments with flowing PbLi have been conducted. Following a 1000-h, 550°C to 650°C TCL experiment, a thin reaction product was observed on the surface of monolithic, high-purity SiC. To identify the source of the observed dissimilar material interaction and to understand the reaction kinetics, an identical 2000-h TCL exposure was conducted, but less reaction of the SiC specimen was observed. Characterization of the FeCrAlMo (alloy APMT) loop tubing and the PbLi-exposed austenitic stainless steel (SS) assembly parts suggested that the formation of the reaction layer on the surface of the PbLi-exposed SiC did not originate from the coated reduced activation ferritic martensitic (RAFM) steel, but from the dissolved loop materials (liquid metal exposed APMT tubing and type 316 SS fittings). Here, the results, after 2000 h, suggest that the dissimilar material reaction between the Al-coated RAFM steel and the SiC has very slow reaction kinetics within a temperature gradient of 550°C to 650°C.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Gear Test Assembly - Report on Experimental Testing (FY2020)

The Gear Test Assembly (GTA) has completed Campaign #2 of in-sodium testing at the Mechanisms Engineering Test Loop (METL). Campaign #1 was conducted in 2019 and completed 19,600 cycles, correlating to 9,800 fuel assembly maneuvers. Campaign #1 was terminated following a shaft seizure caused by a failed bearing in the sodium gearbox. Campaign #2 was conducted in the spring of 2020 and completed 2,768 cycles, correlating to 1,384 fuel assembly maneuvers. Campaign #2 was terminated following elevated vibration measurements coming from the sodium gearbox. Following cleaning and disassembly, a bearing was found to have failed in the sodium gearbox. Campaign #1 used tapered roller bearings made of 52100 steel with a heat treatment from the manufacturer that allows for operation to 350°C. Campaign #2 used the same tapered roller bearings, but with no heat treatment. A new dynamic shaft seal design was used in Campaign #2 that led to significant reductions in argon consumption and graphite debris generation. A modified external gearbox system led to no external bearing failures and allowed for higher torque output. Finally, modifications to the Carbonation System led to a more effective carbonation process and all-around reduction in turnaround time.

42 ENGINEERING↗

DOE OSTI2024

The 1.3 Å resolution structure of the truncated group Ia type IV pilin from Pseudomonas aeruginosa strain P1

The type IV pilus is a diverse molecular machine capable of conferring a variety of functions and is produced by a wide range of bacterial species. The ability of the pilus to perform host-cell adherence makes it a viable target for the development of vaccines against infection by human pathogens such as Pseudomonas aeruginosa . Here, the 1.3 Å resolution crystal structure of the N-terminally truncated type IV pilin from P. aeruginosa strain P1 (ΔP1) is reported, the first structure of its phylogenetically linked group (group I) to be discussed in the literature. The structure was solved from X-ray diffraction data that were collected 20 years ago with a molecular-replacement search model generated using AlphaFold ; the effectiveness of other search models was analyzed. Examination of the high-resolution ΔP1 structure revealed a solvent network that aids in maintaining the fold of the protein. On comparing the sequence and structure of P1 with a variety of type IV pilins, it was observed that there are cases of higher structural similarities between the phylogenetic groups of P. aeruginosa than there are between the same phylogenetic group, indicating that a structural grouping of pilins may be necessary in developing antivirulence drugs and vaccines. These analyses also identified the α–β loop as the most structurally diverse domain of the pilins, which could allow it to serve a role in pilus recognition. Studies of ΔP1 in vitro polymerization demonstrate that the optimal hydrophobic catalyst for the oligomerization of the pilus from strain K122 is not conducive for pilus formation of ΔP1; a model of a three-start helical assembly using the ΔP1 structure indicates that the α–β loop and the D-loop prevent in vitro polymerization.

Bragagnolo, Nicholas↗

DOE OSTI2025

Neuromorphic ionic computing in droplet interface synapses

Ionic devices with memory capabilities can emulate neural functionality, enabling neuromorphic computing and biomedical applications. In this study, we report an ionic spiking synapse based on aqueous droplet interface bilayer assembly. Under stepwise triangular voltages, the device displays coupled memcapacitive-memristive behavior, showing noncrossing pinched hysteretic I-V loops. This hysteretic ion dynamics can be regulated by modifying bilayer components, reconstituting protein channels, or adjusting droplet assembly configuration. Droplet interface synapses (DIS) exhibit fundamental neuromorphic behaviors such as paired-pulse facilitation/depression, spike rate–dependent plasticity, Hebbian learning, and short-term associative learning under classical conditioning. We also used reservoir computing with DIS to implement two learning algorithms: a classification algorithm that recognizes handwritten digits and a reinforcement learning algorithm that learns to play a board game of tic-tac-toe.

Li, Zhongwu [Lawrence Livermore National Laborator↗

DOE OSTI2023

PCB-on-DBC GaN Power Module Design with High-Density Integration and Double-Sided Cooling

Lateral gallium nitride (GaN) high-electron-mobility transistors (HEMTs) present better electrical characteristics compared to silicon or silicon carbide devices such as high switching speed and low gate charge, but also present additional challenges on the module design. Here, this paper discusses a high-density GaN power module with double-sided cooling, low inductance, on-package decoupling capacitors, and integrated gate drivers. The GaN dies as well as the gate drive are sandwiched between the printed circuit board (PCB) and direct bonded copper (DBC) substrate to achieve compact loop and double-sided cooling effect. Design considerations and thermal performance are analyzed. A module assembly procedure is presented utilizing the layer-by-layer attachment process. Finally, a 2.7 cm x 1.8 cm half-bridge GaN power module is fabricated and tested, achieving a low power-loop inductance of 1.03 nH, and the overshoot voltage of the switching waveform is less than 5% under a 400-V/25-A double-pulse test. The thermal resistance is 0.32 K/W, verified by simulation and experimental results. The design and assembly process can be generalized and applied to high power applications to achieve high power density and high performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Gear Test Assembly – Report Experimental Testing and Gear Analysis (FY2021 Midyear Report)

The Gear Test Assembly (GTA) has completed three experimental campaigns at the Mechanisms Engineering Test Loop (METL) facility. The most recent campaign tested Inconel 718 spur gears, tapered roller bearings of 52100 bearing steel with no heat treatment, and a lantern ring shaft seal with spring-loaded fasteners. Testing was performed in Test Vessel 1 (TV1) with 250°C sodium that had an oxide concentration of <10ppm. Testing began in February 2021 and was ended in March 2021 when a thrust bearing assembly failed, requiring shutdown and maintenance. The third experimental campaign completed 1,568 simulated fuel assembly maneuvers before the thrust bearing failure. The GTA was removed from TV1 and cleaned in the Carbonation System. The GTA is currently being prepared for the next experimental campaign. Nondestructive examination methods have been developed at Argonne to monitor the health of the GTA spur gears. Eddy current testing (ECT) and ultrasonic testing (UT) were performed prior to sodium testing and after each experimental campaign. The NDE has shown that the primary damage mechanism is mechanical wear on the gear tooth surface. Several larger nicks are observable on the gear faces, with additional large nicks present on the edges of the gear teeth. While this damage is observable, the overall health of the gears is adequate for more in-sodium testing. A total of 12,752 simulated fuel assembly maneuvers have been completed using this set of gears.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

HI-STORM Overpack and MPC-32 Thermal-Hydraulic Model with MOOSE Framework

Nuclear power is a significant source of electricity in the United States, but the average age of nuclear power plants is around 40 years old. The safe management of the spent nuclear fuel (SNF) is a key aspect of the back-end of the nuclear fuel cycle. Spent fuel dry storage systems are becoming a popular and effective solution in this area, given the absence of a final disposal system. The spent fuel cask system (dry cask method) provides a feasible solution to maintain spent fuel for 60 years before final disposal. Dry cask storage has many characteristics that make it attractive. It fulfills the safety requirements of the Nuclear Regulatory Commission (NRC) while providing modularity and flexibility to contractors. The HI-STORM overpack and MPC-32 canister are the main parts of the HI-STORM 100 dry cask storage system. These components remove heat from the system using natural circulation, requiring no human intervention. This is the characteristic that provides passive heat removal and low maintenance features in dry cask storage systems. To develop a thermal model for a dry cask storage system, the physics behind the system should be defined clearly. There are two natural circulation loops in the system; circulation of helium cools down the nuclear assemblies in the MPC, while circulation of air cools down the walls of the MPC. This work aims to develop a thermal model of the MPC-32 canister and HI-STORM overpack using the Multiphysics Object-Oriented Simulation Environment (MOOSE). MOOSE is an open-source framework developed by Idaho National Laboratory (INL) for multiscale, multiphysics simulations. In this study, we will investigate and demonstrate the thermal-hydraulics modeling capabilities of the MOOSE framework, including natural circulation, heat transfer, and porous flow.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Development of a MOOSE thermal model of the MPC-32 canister and HI-STORM overpack

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Structures of honeybee-infecting Lake Sinai virus reveal domain functions and capsid assembly with dynamic motions

Understanding the structural diversity of honeybee-infecting viruses is critical to maintain pollinator health and manage the spread of diseases in ecology and agriculture. We determine cryo-EM structures of $T$ = 4 and $T$ = 3 capsids of virus-like particles (VLPs) of Lake Sinai virus (LSV) 2 and delta-N48 LSV1, belonging to tetraviruses, at resolutions of 2.3–2.6 Å in various pH environments. Structural analysis shows that the LSV2 capsid protein (CP) structural features, particularly the protruding domain and C-arm, differ from those of other tetraviruses. The anchor loop on the central β-barrel domain interacts with the neighboring subunit to stabilize homo-trimeric capsomeres during assembly. Delta-N48 LSV1 CP interacts with ssRNA via the rigid helix α1’, α1’–α1 loop, β-barrel domain, and C-arm. Cryo-EM reconstructions, combined with X-ray crystallographic and small-angle scattering analyses, indicate that pH affects capsid conformations by regulating reversible dynamic particle motions and sizes of LSV2 VLPs. C-arms exist in all LSV2 and delta-N48 LSV1 VLPs across varied pH conditions, indicating that autoproteolysis cleavage is not required for LSV maturation. The observed linear domino-scaffold structures of various lengths, made up of trapezoid-shape capsomeres, provide a basis for icosahedral $T$ = 4 and $T$ = 3 architecture assemblies. These findings advance understanding of honeybee-infecting viruses that can cause Colony Collapse Disorder.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Flow Sensor Test Article (F-STAr) - Assembly and Water Testing Report

The Flow Sensor Test Article (F-STAr) is a new test article under development for the Mechanisms Engineering Test Loop (METL) facility at Argonne National Laboratory. F-STAr’s purpose is to provide sodium submersible, high flowrate testing capabilities for the development of sensors, components, fluid studies and more. This report will provide a status update on the assembly and initial qualification testing of F-STAr. All components have been manufactured and received. Some modifications to these components were made to support minor changes in the test article design. Additionally, the power distribution, and data acquisition and control enclosures were designed, completed, and tested along with the control system software. Furthermore, initial qualification testing was completed in water. Finally, the F-STAr submersible Electromagnetic Flowmeter (EMFM) was completed and calibrated in flowing sodium.

42 ENGINEERING↗

DOE OSTI2023

Gear Test Assembly - Experimental Testing and Analysis of Gears and Bearings - FY2023

The Gear Test Assembly (GTA) is an experimental test apparatus built and installed in the Mechanisms Engineering Test Loop (METL) at Argonne National Laboratory (ANL). The focus of GTA has been to test larger radial spur gears sets machined from Inconel 718 along with a variety of bearing components that are to be used in the fuel handling machines built for use in pool-type sodium fast reactors. The testing in GTA also informs the design and material choices for the full-scale Gripper Test Assembly (GrTA) being developed by Argonne. To date, the Inconel 718 gears used in all six GTA experimental campaigns have completed over 23.2 million revolutions under various loads equivalent to approximately 37,156 simulated fuel assembly maneuvers (removal from and reinsertion to core) using a conventional height of a core assembly. While the heat treated and untreated tapered roller bearings and cylindrical pin thrust bearings used in the first five experimental campaigns have experienced mechanical or material failure after completing a range of fuel assembly maneuvers ranging from as early as 575 operations in Campaign #5 to 9800 operations in Campaign #1, Campaign #6 was the most successful campaign, achieving 22,563 maneuvers and was concluded before any catastrophic failure occurred. In this report we will present the results from the most recent campaigns, #5 and #6. The longevity of Campaign #6 was likely aided by a variety of adjustments made to the materials and components used and to the experimental testing procedures employed. In terms of materials and components, new gearboxes were fabricated, as opposed to using the old gear boxes which had been impacted by the previous bearing failures, and ball bearings were replaced with tapered roller bearings. The adjustments to the experimental procedure focused on a lowering of the maximum torque applied to the gears and bearings and the increase of the duration of each simulated fuel assembly maneuver conducted. This report will present and discuss the changes made to the materials, components, and procedures and the subsequent results for Campaign #5 and Campaign #6.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Gear Test Assembly – Experimental Testing and Analysis of Gears and Bearings – FY2024

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Quantifying patterns in optical micrographs of one- and two-dimensional ellipsoidal particle assemblies

Current developments in colloidal science include the assembly of anisotropic colloids with broad geometric diversity. As the complexity of particle assemblies increases, the need for ubiquitous algorithms that quantitatively analyze images of the assemblies to deliver key information such as quantification of crystal structures becomes more urgent. This contribution describes algorithms capable of image analysis for classifying colloidal structures based on abstracted interparticle relationship information and quantitatively analyzing the abundance of each structure in mixed pattern assemblies. The algorithm parameters can be adjusted, allowing for the algorithms to be adapted for different image analyses. Three different ellipsoidal particle assembly images are presented to demonstrate the effectiveness of the algorithms: a one-dimensional (1D) particle chain assembly and two two-dimensional (2D) polymorphic crystals each consisting of assemblies of two distinct plane symmetry groups. Angle relationships between neighbouring particles are calculated and neighbour counts of each particle are determined. Combining these two parameters as rules for classification criteria allows for the labeling and quantification of each particle into a defined symmetry class within an assembly. The algorithms provide a labelled image comprising classification results and particle counts of each defined class. For multiple images or individual frames from a video, the script can be looped to achieve automatic processing. The yielded classification data allow for more in-depth image analysis of mixed pattern particle assemblies. Finally, we envision that these algorithms will have utility in quantitative analysis of images comprising ellipsoidal colloidal materials, nanoparticles, or biological matter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗