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DOE OSTI2025

The ETROC2 as the Final Version for CMS Endcap Timing Layer (ETL) Upgrade

The ETROC (Endcap Timing Readout Chip) is being developed for the LGAD-based CMS Endcap Timing Layer (ETL) at HL-LHC. The ETL on each side of the interaction region will be instrumented with a two-disk system of MIP-sensitive LGAD (Low Gain Avalanche Diodes) silicon devices, read out by ETROCs for precision timing measurement with down to ~30 ps timing resolution per track. The ETROC is designed to handle a 16 x 16 pixel cell matrix, with each pixel being 1.3 mm x 1.3 mm to match the LGAD sensor pixel size. The front-end design for preamplifier and discriminator has been specifically optimized for the reduced LGAD signals, with enough flexibilities to meet the ETL specific needs for time resolution, power budget and radiation profile. The ETROC chip is implemented in a commercial 65nm CMOS process. Each channel consists of a preamplifier, a discriminator, a TDC used for TOA (Time Of Arrival) and TOT (Time Over Threshold) measurements, and a memory for data storage and readout. An in-pixel auto threshold calibration is included, along with a self-testing pattern generator. The TOT is used for time-walk correction of the TOA measurement. The detailed hit information (TOA and TOT) from each cell will be read out from a local circular buffer after each Level-1 Accept (about 1 MHz). In addition, a charge injection circuit is implemented to allow for testing and calibration. For more detailed monitoring of the signal pulses, waveform sampling circuits are included for one pixel. The clock distribution is based on a 16x16 H-tree design with a shielding structure to alleviate potential interference. The global peripheral circuits include a PLL, a phase shifter, an I2C slave controller, a fast control block, a global readout, and a data driver along with an efuse and temperature sensor. The ETROC builds event data frames for each L1A selected event and is also capable of providing L1 trigger information for user-defined delayed hits. The main design challenge is how to extract precision timing information from the small LGAD signals in the presence of high irradiation fluence, while keeping the power consumption and digital activity low. The ETL design goal for the time resolution of 50 ps per hit is required to achieve a 35 ps arrival time measurement for a MIP particle, which has its track registered in two ETL disk layers. The LGAD contribution is known to be about 30 ps, this means that the jitter from the ETROC has to be kept below 40 ps. The ETROC2 is the first full size full functionality prototype design fully compatible with the final chip specifications for CMS ETL and now becomes the final version. The ETROC2 chips have been extensively tested. We will present here new testing results including the bump bonding yield improvement study, the time walk correction (TWC) generality study with one pixel TWC applying to all pixels, the final SEU testing using both heavy ion and proton beam, more beam test studies including different sensors, and readiness for the ETROC2 production for CMS ETL upgrade.

Liu, Tiehui [Fermilab] (ORCID:0009000765225605)↗

DOE OSTI2023

Compute-Efficient Deep Learning: Algorithmic Trends and Opportunities

Although deep learning has made great progress in recent years, the exploding economic and environmental costs of training neural networks are becoming unsustainable. To address this problem, there has been a great deal of research on algorithmically-efficient deep learning, which seeks to reduce training costs not at the hardware or implementation level, but through changes in the semantics of the training program. In this paper, we present a structured and comprehensive overview of the research in this field. First, we formalize the algorithmic speedup problem, then we use fundamental building blocks of algorithmically efficient training to develop a taxonomy. Our taxonomy highlights commonalities of seemingly disparate methods and reveals current research gaps. Next, we present evaluation best practices to enable comprehensive, fair, and reliable comparisons of speedup techniques. To further aid research and applications, we discuss common bottlenecks in the training pipeline (illustrated via experiments) and offer taxonomic mitigation strategies for them. Finally, we highlight some unsolved research challenges and present promising future directions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Phase Behavior of Charged Star Block Copolymers at Fluids Interface

The phase behavior of block copolymers (BCPs) at the water-oil interface is influenced by the segmental interaction parameter (χ) and chain architecture. We synthesized a series of star block copolymers (s-BCPs) having polystyrene (PS) as core and poly(2-vinylpyridine) (P2VP) as corona. The interaction parameters of block-block (χ PS-P2VP ) and block-solvent (χ P2VP-solvent ) were varied by adjusting the pH of the aqueous solution. Lowering pH increased the fraction of quaternized-P2VP (Q-P2VP) with enhanced hydrophilicity. By transferring the equilibrated interfacial assemblies, morphologies ranging from bicontinuous films at pH of 7 and 3.1 to nanoporous and nanotubular structure at pH of 0.65 were observed. The nanoporous films formed hexagonally packed pores in s-BCP matrix, while nanotubes comprised Q-P2VP as corona and PS as core. Control over pore size, d-spacing between pores, and nanotube diameters was achieved by varying polymer concentration, molecular weight, volume fraction and arm number of s-BCPs. Large-scale nanoporous films were obtained by freeze-drying emulsions. Remarkably, the morphologies of linear BCPs were inverted, forming hexagonal-packed rigid spherical micelles with Q-P2VP as core and PS as corona in multilayer. Here, this work provides insights of phase behaviors of BCP at fluids interface and offer a facile approach to prepare nanoporous film with well-controlled pore structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors

By considering only one electronic state per molecule, charge transport models of molecular solids neglect intramolecular charge transfer. This approximation excludes materials with quasi-degenerate spatially separated frontier orbitals, such as non-fullerene acceptors (NFAs) and symmetric thermally activated delayed fluorescence emitters. By analyzing the electronic structure of room-temperature molecular conformers of a prototypical NFA, ITIC-4F, we conclude that the electron is localized on one of the two acceptor blocks with the mean intramolecular transfer integral of 120 meV, which is comparable with intermolecular couplings. Therefore, the minimal basis for acceptor–donor–acceptor (A–D–A) molecules consists of two molecular orbitals localized on the acceptor blocks. This basis is robust even with respect to geometry distortions in an amorphous solid, in contrast to the basis of two lowest unoccupied canonical molecular orbitals withstanding only thermal fluctuations in a crystal. The charge carrier mobility can be underestimated by a factor of two when using single site approximation for A–D–A molecules in their typical crystalline packings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

RNA oligomers at atomic resolution containing 1‐methylpseudouridine, an essential building block of mRNA vaccines

Abstract All widely used mRNA vaccines against COVID‐19 contain in their sequence 1‐methylpseudouridine ( m1Ψ ) instead of uridine. In this publication, we report two high resolution crystal structures (at up to 1.01 and 1.32 Å, respectively) of one such double‐stranded 12‐mer RNA sequence crystallized in two crystal forms. The structures are compared with similar structures which do not contain this modification. Additionally, the X‐ray structure of 1‐methyl‐pseudouridine itself was determined.

Nievergelt, Philipp↗

DOE OSTI2023

In Situ Wind and Turbulence Measurements in a Field of Full-Size Parabolic Trough Solar Collectors

Concentrated Solar Power (CSP) is a promising method for using Solar power for electricity generation with thermal energy storage. One of the primary drivers of structural design costs of CSP collector structures is wind loading. To date, the design of these structures has relied on data from wind tunnels that do not adequately capture the dynamic effects observed at scale. NREL initiated a field measurement campaign at the operational Nevada Solar One (NSO) powerplant that uses parabolic troughs as solar collectors. The aim of the project is a detailed characterization of prevailing wind and turbulence conditions and resulting operational loads on parabolic troughs, providing insights on structural dynamic response, and generating a first-of-a-kind, comprehensive, high-resolution wind-loading dataset available for validating simulations of wind loading on collector structures. The measurements at NSO consist of Sonic anemometers on masts at different heights to characterize the incoming flow and conditions within and above the trough field, in combination with a Doppler Lidar scanning the horizontal plane above the troughs. The wind measurements at NSO have been continuously operating since October 2021 and provide a year-long dataset characterizing wind and turbulence conditions. The structural load measurements start in November 2022 and will complement the wind measurements. In this poster, we present first results of the wind measurement campaign by highlighting days with different atmospheric flow conditions. We identified three main factors altering the flow over the parabolic troughs: Wind speed, wind direction, and the angle of the parabolic troughs. The highest loads are expected when the wind blows perpendicular to the trough rows. In this case, the first rows experience the highest loads and block the subsequent rows, creating conditions with decreased wind speed and enhanced turbulence within the trough field. Also, turbulent length scales change. These affected conditions produce unique load cases on the structures that will be captured by the load measurements. If the wind blows along the trough rows, wind and turbulence conditions are less influenced by the troughs.

atmospheric turbulence↗

DOE OSTI2023

In Situ Wind and Turbulence Measurements in a Field of Full-Size Parabolic Trough Collectors

concentrated solar power↗

DOE OSTI2021

Aminopolycarboxylates in trivalent f-element separations

Aminopolycarboxylate reagents strongly bind a variety of metal ions. Trivalent f-elements are no exception. The formed complexes are very stable, especially when aminopolycarboxylate structure contains multiple aminoacetate groups. The efficient coordination of trivalent f-elements by these reagents prompted decades of research and development efforts devoted to separation and purification of f-block metal ions. This chapter overviews the fundamental and applied aspects of aminopolycarboxylate use in trivalent f-element separations. First, a brief synopsis on how the chemical properties of 4f and 5f metal ions determine their similar solution behavior is followed by a discussion of aqueous complexation as means to perturb it. The synthetic methodologies for preparation of aminopolycarboxylate complexants are discussed next. Fundamental features of trivalent f-element complexation by aminopolycarboxylates are summarized, focusing on a variety of structure-function relationships demonstrated for this class of chelators and theoretical efforts to accurately describe such coordination environments. Finally, historical accounts of aminopolycarboxylate use in 4f and 5f element separations are supplemented by recent advances in those research fields.

Jansone-Popova, Santa↗

DOE OSTI2023

Reactor physics characterization of triply periodic minimal surface-based nuclear fuel lattices

Triply periodic minimal surface (TPMS) lattices are receiving substantial attention in numerous engineering fields due to their impressive topology-driven physical characteristics. TPMS lattices are periodic structures of two distinct intertwined volume domains separated by an area-minimizing surface or wall. TPMS lattices have been observed in nature, such as biological membranes, skeletons, block copolymers, sea urchins, butterfly wings, and equipotential surfaces in crystals. Intriguingly, the topology of TPMS lattices can be easily parametrized via level-set equations and thus are heavily numerically and experimentally studied. Here, a significant research effort is currently applying TPMS lattices for heat exchangers and sinks. This paper extends TPMS lattice applications to nuclear reactor fuel designs, with a focus on identifying relevant TPMS geometric parameters controlling neutronics characteristics, such as reactivity, neutron spectrum, and heat removal properties. We found that fuel surface-area-to-volume ratios for TPMS lattices can be two orders of magnitude larger than current cylindrical fuel rods. Further, the selected TPMS lattice and its implicit equation, the unit cell pitch, wall thickness, and structure porosity are design parameters enabling neutronics optimization for both thermal and fast spectrum configurations, paving the way for exceptionally compact and dense nuclear core concepts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Directed evolution of and structural insights into antibody-mediated disruption of a stable receptor-ligand complex

Antibody drugs exert therapeutic effects via a range of mechanisms, including competitive inhibition, allosteric modulation, and immune effector mechanisms. Facilitated dissociation is an additional mechanism where antibody-mediated “disruption” of stable high-affinity macromolecular complexes can potentially enhance therapeutic efficacy. However, this mechanism is not well understood or utilized therapeutically. Here, we investigate and engineer the weak disruptive activity of an existing therapeutic antibody, omalizumab, which targets IgE antibodies to block the allergic response. We develop a yeast display approach to select for and engineer antibody disruptive efficiency and generate potent omalizumab variants that dissociate receptor-bound IgE. We determine a low resolution cryo-EM structure of a transient disruption intermediate containing the IgE-Fc, its partially dissociated receptor and an antibody inhibitor. Our results provide a conceptual framework for engineering disruptive inhibitors for other targets, insights into the failure in clinical trials of the previous high affinity omalizumab HAE variant and anti-IgE antibodies that safely and rapidly disarm allergic effector cells.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Unsupervised discovery of extreme weather events using universal representations of emergent organization

Spontaneous self-organization is ubiquitous in systems far from thermodynamic equilibrium. While organized structures that emerge dominate transport properties, universal representations that identify and describe these key objects remain elusive. Here, we introduce a theoretically grounded framework for describing emergent organization that, via data-driven algorithms, is constructive in practice. Its building blocks are spacetime lightcones that embody how information propagates across a system through local interactions. We show that predictive equivalence classes of lightcones—local causal states—capture organized behaviors in complex spatiotemporal systems. Employing an unsupervised physics-informed machine learning algorithm and a high-performance computing implementation, we demonstrate automatically discovering organized structures in two real-world domain science problems. We show that local causal states identify vortices and track their power-law decay behavior in two-dimensional fluid turbulence. We then show how to detect and track familiar extreme weather events—hurricanes and atmospheric rivers—and discover other novel structures associated with precipitation extremes in high-resolution climate data at the grid-cell level.

Rupe, Adam [Pacific Northwest National Laboratory ↗

DOE OSTI2024

Non-close-packed plasmonic Bravais lattices through a fluid interface-assisted colloidal assembly and transfer process

Abstract The assembly of colloids at fluid interfaces followed by their transfer to solid substrates represents a robust bottom-up strategy for creating colloidal monolayers over large, macroscopic areas. In this study, we showcase how subtle adjustments in the transfer process, such as varying the contact angle of the substrate and controlling deposition speed and direction, enable the realization of all five two-dimensional Bravais lattices. Leveraging plasmonic core–shell microgels as the building blocks, we successfully engineered non-close-packed plasmonic lattices exhibiting hexagonal, square, rectangular, centered rectangular, and oblique symmetries. Beyond characterizing the monolayer structures and their long-range order, we employed extinction spectroscopy alongside finite difference time domain simulations to comprehensively investigate and interpret the plasmonic response of these monolayers. Additionally, we probed the influence of the refractive index environment on the plasmonic properties by two methods: first, by plasma treatment to remove the microgel shells, and second, by overcoating the resulting gold nanoparticle lattices with a homogeneous refractive index polymer film. Graphical Abstract

Chemistry↗

DOE OSTI2021

Three-Dimensional Printable, Extremely Soft, Stretchable, and Reversible Elastomers from Molecular Architecture-Directed Assembly

3D printing elastomers enables the fabrication of many technologically important structures and devices such as tissue scaffolds, sensors, actuators, and soft robots. However, conventional 3D printable elastomers are intrinsically stiff; moreover, the process of printing often requires external mechanical support and/or post-treatment. In this work, we exploit the self-assembly of a responsive linear-bottlebrush-linear triblock copolymer to create stimuli-reversible, extremely soft, and stretchable elastomers and demonstrate their applicability as inks for in situ direct-write printing 3D structures without the aid of external mechanical support or post-treatment. By developing a procedure for controlled synthesis of such architecturally designed block copolymers, we create elastomers with extensibility up to 600% and Young’s moduli down to ~10 2 Pa, 10 6 times softer than plastics and more than 102 times softer than all existing 3D printable elastomers. Moreover, the elastomers are thermostable and remain to be solid up to 180 °C, yet they are 100% solvent-reprocessable. Their extreme softness, stretchability, thermostability, and solvent-reprocessability bode well for future applications.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Using N-Terminal Coordination of Cu(II) and Ni(II) to Isolate the Coordination Environment of Cu(I) and Cu(II) Bound to His13 and His14 in Amyloid-$β$(4–16)

The amyloid-β (Aβ) peptide is a cleavage product of the amyloid precursor protein and has been implicated as a central player in Alzheimer’s disease. The N-terminal end of Aβ is variable, and different proportions of these variable-length A βpeptides are present in healthy individuals and those with the disease. The N-terminally truncated form of Aβstarting at position 4 (Aβ 4–x ) has a His residue as the third amino acid (His6 using the formal Aβ numbering). The N-terminal sequence Xaa-Xaa-His is known as an amino terminal copper and nickel binding motif (ATCUN), which avidly binds Cu(II). This motif is not present in the commonly studied Aβ1–xpeptides. In addition to the ATCUN site, Aβ 4–x contains an additional metal binding site located at the tandem His residues (bis-His at His13 and 14) which is also found in other isoforms of Aβ. Using the ATCUN and bis-His motifs, the Aβ 4–x peptide is capable of binding multiple metal ions simultaneously. We confirm that Cu(II)bound to this particular ATCUN site is redox silent, but the second Cu(II) site is redox active and can be readily reduced with ascorbate. In this work, we have employed surrogate metal ions to block copper coordination at the ATCUN or the tandem His site in order to isolate spectral features of the copper coordination environment for structural characterization using extended X-ray absorption fine structure (EXAFS) spectroscopy. This approach reveals that each copper coordination environment is independent in the Cu 2 Aβ 4–x state. The identification of two functionally different copper binding environments within theAβ 4–x sequence may have important implications for this peptide in vivo.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

The rate of microtubule breaking increases exponentially with curvature

Microtubules, cylindrical assemblies of tubulin proteins with a 25 nm diameter and micrometer lengths, are a central part of the cytoskeleton and also serve as building blocks for nanobiodevices. Microtubule breaking can result from the activity of severing enzymes and mechanical stress. Breaking can lead to a loss of structural integrity, or an increase in the numbers of microtubules. We observed breaking of taxol-stabilized microtubules in a gliding motility assay where microtubules are propelled by surface-adhered kinesin-1 motor proteins. We find that over 95% of all breaking events are associated with the strong bending following pinning events (where the leading tip of the microtubule becomes stuck). Furthermore, the breaking rate increased exponentially with increasing curvature. These observations are explained by a model accounting for the complex mechanochemistry of a microtubule. The presence of severing enzymes is not required to observe breaking at rates comparable to those measured previously in cells.

42 ENGINEERING↗

DOE OSTI2020

Photo-printing of faceted DNA patchy particles

Patchy particles with shape complementarity can serve as building blocks for assembling colloidal superstructures. Alternatively, encoding information on patches using DNA can direct assembly into a variety of crystalline or other preprogrammed structures. Here, we present a tool where DNA is used both to engineer shape and to encode information on colloidal particles. Two reactive oil emulsions with different but complementary DNA (cDNA) brushes are assembled into CsCl-like crystalline lattices. The DNA brushes are recruited to and ultimately localized at the junctions between neighboring droplets, which gives rise to DNA-encoded faceted patches. The emulsions are then solidified by ultraviolet (UV) polymerization, producing faceted patchy particles. The facet size and DNA distribution are determined by the balance between the DNA binding energy and the elastic deformation energy of droplets. This method leads to a variety of new patchy particles with directional interactions in scalable quantities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Aggregation bias and its drivers in large‐scale flood loss estimation: A Massachusetts case study

Abstract Large‐scale estimations of flood losses are often based on spatially aggregated inputs. This makes risk assessments vulnerable to aggregation bias, a well‐studied, sometimes substantial outcome in analyses that model fine‐grained spatial phenomena at coarse spatial units. To evaluate this potential in the context of large‐scale flood risk assessments, we use data from a high‐resolution flood hazard model and structure inventory for over 1.3 million properties in Massachusetts and examine how prominent data aggregation approaches affect the magnitude and spatial distribution of flood loss estimates. All considered aggregation approaches rely on aggregate structure inventories but differ in whether flood hazard is also aggregated. We find that aggregating only structure inventories slightly underestimates overall losses (−10% bias), and when flood hazard data is spatially aggregated to even relatively small spatial units (census block), statewide aggregation bias can reach +366%. All aggregation‐based procedures fail to capture the spatial covariation of inputs distributions in the upper tails that disproportionately generate total expected losses. Our findings are robust to several key assumptions, add important context to published risk assessments and highlight opportunities to improve flood loss estimation uncertainty quantification.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Complex Functional Materials

The Complex Functional Materials (CFM) area of leadership focuses on the identification and development of materials comprised of multiple components or building blocks that are integrated or chemically bound together to achieve a desired function or response. Soft materials, such as polymers, as well as structural properties at the meso- and micro-scale that control materials function are particularly emphasized in this leadership area. Further, complex functional materials are generally developed to satisfy multiple materials design criteria all of which are essential to the overall application. CFM supports applications that are aligned with all three Los Alamos National Laboratory mission areas. These mission areas are: materials for nuclear deterrence, materials for energy security, and materials for global security

36 MATERIALS SCIENCE↗