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At least 307 records · Page 17

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DOE OSTI2024

Poly(cyclosilane) Postpolymerization Hydrosilylation

Postpolymerization functionalization is a key strategy in the diversification of polymeric materials for the conferral of tailored properties. Poly(cyclosilane)s are structurally complex polymers with an all-silicon backbone, featuring a periodic array of hydrido (Si–H) side chains that are potentially suitable for postpolymerization functionalization via hydrosilylation. At the same time, classical methods for hydrosilylation employing Pt- or Pd-based catalysts can result in Si–Si bond scission. In this work, we demonstrate borane-catalyzed hydrosilylation reactions between α-olefins and small molecules or three distinct poly(cyclosilane) architectures. We investigate chemoselectivity for end group versus internal Si–H groups and find that 29 Si cross-polarization magic angle spinning can provide insight on site-selectivity in the functionalization of a complex poly(cyclosilane). Furthermore, we show that postpolymerization hydrosilylation, converting oxidatively sensitive Si–H groups to Si–alkyl chains, modulates solubility and physical characteristics, optical properties, pyrolytic reactivity, and air sensitivity.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Minimally disruptive optical control of protein tyrosine phosphatase 1B

Protein tyrosine phosphatases regulate a myriad of essential subcellular signaling events, yet they remain difficult to study in their native biophysical context. Here we develop a minimally disruptive optical approach to control protein tyrosine phosphatase 1B (PTP1B)—an important regulator of receptor tyrosine kinases and a therapeutic target for the treatment of diabetes, obesity, and cancer—and we use that approach to probe the intracellular function of this enzyme. Our conservative architecture for photocontrol, which consists of a protein-based light switch fused to an allosteric regulatory element, preserves the native structure, activity, and subcellular localization of PTP1B, affords changes in activity that match those elicited by post-translational modifications inside the cell, and permits experimental analyses of the molecular basis of optical modulation. Findings indicate, most strikingly, that small changes in the activity of PTP1B can cause large shifts in the phosphorylation states of its regulatory targets.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Hole-transport layer-dependent degradation mechanisms in perovskite solar modules

It is imperative to understand how the design of perovskite solar modules (PSMs) affects their degradation mechanisms and byproducts under environmental stressors to enable their long-term reliability. This work reports on the impact of the hole-transport layer (HTL) on thermal cyclability and degradation mechanisms of p–i–n PSMs by comparing 3 HTLs: NiO x , MeO-2PACz (a self-assembled monolayer), and a bilayer HTL of MeO-2PACz on NiO x . We observe surprising thermal cyclability from a performance standpoint despite generating clear degradation products. We find that without a fully dense HTL, seemingly insignificant moisture/oxygen ingress through the edge of the PSMs can lead to rapid destabilization of the metal halide perovskite (MHP) layer due to reactions between MHP degradation byproducts and the indium-tin oxide layer. We also show that illumination-induced cation phase segregation is dependent on the illumination of an inactive area (regions of the substrate uncovered by the rear electrode). As such, we find that a dense interface between the MHP and ITO is necessary for chemically robust PSMs and highlight criteria for testing field-relevant configurations in lab-scale architectures.

14 SOLAR ENERGY↗

DOE OSTI2024

GAMPix: a novel fine-grained, low-noise and ultra-low power pixelated charge readout for TPCs

Here, we report on the development of a novel pixel charge readout system, Grid Activated Multi-scale pixel readout (GAMPix), which is under development for use in the GammaTPC gamma ray instrument concept. GammaTPC is being developed to optimize the use of liquid argon time projection chamber technology for gamma ray astrophysics, for which a fine grained low power charge readout is essential. GAMPix uses a new architecture with coarse and fine scale instrumented electrodes to solve the twin problems of loss of measured charge after diffusion, and high readout power. Fundamentally, it enables low noise and ultra low power charge readout at the spatial scale limited by diffusion in a time projection chamber, and has other possibly applications, including future DUNE modules.

Shutt, Tom↗

DOE OSTI2022

Electrostatic gating and intercalation in 2D materials

The doping or the alteration of crystals with guest species to obtain desired properties has long been a research frontier in materials science. However, the closely packed lattice structure in many crystals has limited the applicability of this strategy. The advent of 2D layered materials has led to revitalized interest in utilizing this approach through two important strategies, gating and intercalation, offering reversible modulation of the properties of the host material without breaking chemical bonds. In addition, these dynamically tunable techniques have enabled the synthesis of new hybrid materials. Here, we review how interactions between guest species and host 2D materials can tune the physics and chemistry of materials and discuss their remarkable potential for creating artificial materials and architectures beyond the reach of conventional methods.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Genetic control of morphological transitions in a coacervating protein template

Nature routinely exploits liquid–liquid phase separation (LLPS) of proteins to control the assembly and mineralization of hybrid materials. Here, we show that fusion of the Car9 silica-binding peptide to an elastin-like polypeptide (ELP) yields temperature- and sequence-programmable soft matter templates for the synthesis of silicified architectures ranging in size from nanometers to micrometers. Specifically, we demonstrate unprecedented control over the diameter of silica nanoparticles (SiNP) in the 30–60 nm range with 4 nm precision, show that a single arginine residue (R4) in the Car9 sequence underpins the transition from micelles to proteinosomes, and find that substitutions in other basic residues modulate electrostatic repulsion and solvation to enable access to kinetically trapped species. These structures, which include interconnected micelles, small (∼200 nm) and large (>5 µm) vesicles, are readily visualized by SEM imaging following silicification. Molecular dynamics (MD) simulations and AlphaFold predictions reveal that mutations in positively charged residues alter interfacial packing, hydration, and conformational freedom of the silica-binding segments. Overall, our results establish sequence and thermal energy as synergistic levers for morphological control across length scales using solid-binding ELPs and establish mineralization as a powerful tool to visualize the structure of dynamic soft matter assemblies.

hierarchy↗

DOE OSTI2021

Exascale models of stellar explosions: Quintessential multi-physics simulation

The ExaStar project aims to deliver an efficient, versatile, and portable software ecosystem for multi-physics astrophysics simulations run on exascale machines. The code suite is a component-based multi-physics toolkit, built on the capabilities of current simulation codes (in particular Flash-X and Castro), and based on the massively parallel adaptive mesh refinement framework AMReX. It includes modules for hydrodynamics, advanced radiation transport, thermonuclear kinetics, and nuclear microphysics. The code will reach exascale efficiency by building upon current multi- and many-core packages integrated into an orchestration system that uses a combination of configuration tools, code translators, and a domain-specific asynchronous runtime to manage performance across a range of platform architectures. The target science includes multi-physics simulations of astrophysical explosions (such as supernovae and neutron star mergers) to understand the cosmic origin of the elements and the fundamental physics of matter and neutrinos under extreme conditions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

MOF-Polymer Hybrid Materials: From Simple Composites to Tailored Architectures

Metal–organic frameworks (MOFs) are inherently crystalline, brittle porous solids. Conversely, polymers are flexible, malleable, and processable solids that are used for a broad range of commonly used technologies. The stark differences between the nature of MOFs and polymers has motivated efforts to hybridize crystalline MOFs and flexible polymers to produce composites that retain the desired properties of these disparate materials. Importantly, studies have shown that MOFs can be used to influence polymer structure, and polymers can be used to modulate MOF growth and characteristics. In this Review, we highlight the development and recent advances in the synthesis of MOF-polymer mixed-matrix membranes (MMMs) and applications of these MMMs in gas and liquid separations and purifications, including aqueous applications such as dye removal, toxic heavy metal sequestration, and desalination. Other elegant ways of synthesizing MOF-polymer hybrid materials, such as grafting polymers to and from MOFs, polymerization of polymers within MOFs, using polymers to template MOFs, and the bottom-up synthesis of polyMOFs and polyMOPs are also discussed. Furthermore, this review highlights recent papers in the advancement of MOF-polymer hybrid materials, as well as seminal reports that significantly advanced the field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Molecular underpinnings of ssDNA specificity by Rep HUH-endonucleases and implications for HUH-tag multiplexing and engineering

Abstract Replication initiator proteins (Reps) from the HUH-endonuclease superfamily process specific single-stranded DNA (ssDNA) sequences to initiate rolling circle/hairpin replication in viruses, such as crop ravaging geminiviruses and human disease causing parvoviruses. In biotechnology contexts, Reps are the basis for HUH-tag bioconjugation and a critical adeno-associated virus genome integration tool. We solved the first co-crystal structures of Reps complexed to ssDNA, revealing a key motif for conferring sequence specificity and for anchoring a bent DNA architecture. In combination, we developed a deep sequencing cleavage assay, termed HUH-seq, to interrogate subtleties in Rep specificity and demonstrate how differences can be exploited for multiplexed HUH-tagging. Together, our insights allowed engineering of only four amino acids in a Rep chimera to predictably alter sequence specificity. These results have important implications for modulating viral infections, developing Rep-based genomic integration tools, and enabling massively parallel HUH-tag barcoding and bioconjugation applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Development of a High Throughput PCIe Card for DAQ System in the ATLAS and DUNE Experiments

In the Run 3 upgrade of ATLAS experiment, the FELIX (Front-End LInk eXchange) system has been prepared as the interface between front-end electronics and common Data Acquisition (DAQ) systems. Based on a PCIe card hosted in commodity server, FELIX's flexibilty makes it has also been adopted by other experiments, such as the Single-Phase ProtoDUNE (Prototype for the Deep Underground Neutrino Experiment), sPHENIX and CBM experiments. The same PCIe based architecture is proposed for use in the ATLAS HL-LHC (High Luminosity Large Hadron Collider) upgrade and the DUNE experiment. To this end, the next generation of FELIX I/O card FLX-801 has been developed. It supports 25+ Gbps high speed fiber optical links and 16-lane Gen4 PCIe interface. There is an on-card DDR4 module to buffer event data for DUNE experiment. This paper reports on the test results for the demonstrator of this next generation card, with which main functions have been successfully evaluated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Integrated SOAs enable energy-efficient intra-data center coherent links

Coherent optical links are becoming increasingly attractive for intra-data center applications as data rates scale. Realizing the era of high-volume short-reach coherent links will require substantial improvements in transceiver cost and power efficiency, necessitating a reassessment of conventional architectures best-suited for longer-reach links and a review of assumptions for shorter-reach implementations. In this work, we analyze the impact of integrated semiconductor optical amplifiers (SOAs) on link performance and power consumption, and describe the optimal design spaces for low-cost and energy-efficient coherent links. Placing SOAs after the modulator provide the most energy-efficient link budget improvement, up to 6 pJ/bit for large link budgets, despite any penalties from nonlinear impairments. Increased robustness to SOA nonlinearities makes QPSK-based coherent links especially attractive, and larger supported link budgets enable the inclusion of optical switches, which could revolutionize data center networks and improve overall energy efficiency.

Maharry, Aaron (ORCID:0000000273732697)↗

DOE OSTI2023

BICEP Array: 150 GHz Detector Module Development

The Background Imaging of Cosmic Extragalactic Polarization (BICEP)/Keck (BK) collaboration is currently leading the quest for the highest-sensitivity measurements of the polarized cosmic microwave background (CMB) anisotropies on a degree scale with a series of cryogenic telescopes, of which BICEP Array (BA) is the latest Stage-3 upgrade with a total of ~ 32,000 detectors. The instrument comprises 4 receivers spanning 30–270 GHz, with the low-frequency 30/40 GHz deployed to the South Pole Station in late 2019. The full complement of receivers is forecast to set the most stringent constraints on the tensor-to-scalar ratio r. Building on these advances, the overarching small-aperture telescope concept is already being used as the reference for further Stage-4 experiment design. This paper describes the development of the BICEP Array 150 GHz detector module and its fabrication requirements, with highlights on the high-density time division multiplexing (TDM) design of the cryogenic circuit boards. The low-impedance wiring required between the detectors and the frst stage of superconducting quantum interference device amplifers is crucial to maintaining a stable bias current on the detectors. Here, a novel multilayer FR4 Printed Circuit Board with superconducting traces, capable of reading out up to 648 detectors, is detailed along with its validation tests. An ultra-high-density TDM detector module concept we developed for a CMB-S4-like experiment that allows up to 1920 detectors to be read out is also presented. TDM has been chosen as the detector readout technology for the Cosmic Microwave Background Stage-4 (CMB-S4) experiment based on its proven low-noise performance, predictable costs, and overall maturity of the architecture. The heritage for TDM is rooted in mm- and sub-mm-wave experiments dating back 20 years and has since evolved to support a multiplexing factor of 64x in Stage-3 experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Structural Insights into the Mechanisms and Pharmacology of K 2P Potassium Channels

Leak currents, defined as voltage and time independent flows of ions across cell membranes, are central to cellular electrical excitability control. The K 2P (KCNK) potassium channel class comprises an ion channel family that produces potassium leak currents that oppose excitation and stabilize the resting membrane potential in cells in the brain, cardiovascular system, immune system, and sensory organs. Due to their widespread tissue distribution, K 2P s contribute to many physiological and pathophysiological processes including anesthesia, pain, arrythmias, ischemia, hypertension, migraine, intraocular pressure regulation, and lung injury responses. Structural studies of six homomeric K 2P s have established the basic architecture of this channel family, revealed key moving parts involved in K 2P function, uncovered the importance of asymmetric pinching and dilation motions in the K 2P selectivity filter (SF) C-type gate, and defined two K 2P structural classes based on the absence or presence of an intracellular gate. Further, a series of structures characterizing K 2P :modulator interactions have revealed a striking polysite pharmacology housed within a relatively modestly sized (~70 kDa) channel. Binding sites for small molecules or lipids that control channel function are found at every layer of the channel structure, starting from its extracellular side through the portion that interacts with the membrane bilayer inner leaflet. This framework provides the basis for understanding how gating cues sensed by different channel parts control function and how small molecules and lipids modulate K 2P activity. Such knowledge should catalyze development of new K 2P modulators to probe function and treat a wide range of disorders.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

A compact cold-atom interferometer with a high data-rate grating magneto-optical trap and a photonic-integrated-circuit-compatible laser system

Abstract The extreme miniaturization of a cold-atom interferometer accelerometer requires the development of novel technologies and architectures for the interferometer subsystems. Here, we describe several component technologies and a laser system architecture to enable a path to such miniaturization. We developed a custom, compact titanium vacuum package containing a microfabricated grating chip for a tetrahedral grating magneto-optical trap (GMOT) using a single cooling beam. In addition, we designed a multi-channel photonic-integrated-circuit-compatible laser system implemented with a single seed laser and single sideband modulators in a time-multiplexed manner, reducing the number of optical channels connected to the sensor head. In a compact sensor head containing the vacuum package, sub-Doppler cooling in the GMOT produces 15 μK temperatures, and the GMOT can operate at a 20 Hz data rate. We validated the atomic coherence with Ramsey interferometry using microwave spectroscopy, then demonstrated a light-pulse atom interferometer in a gravimeter configuration for a 10 Hz measurement data rate and T = 0–4.5 ms interrogation time, resulting in Δ g / g = 2.0 × 10 −6 . This work represents a significant step towards deployable cold-atom inertial sensors under large amplitude motional dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Captan+X Data Converter Integration

Fermi National Accelerator Laboratory's CAPTAN (Compact And Programmable daTa Acquisition Node) series provides a flexible hardware platform for data acquisition across a range of experiments and facilities. The latest iteration, CAPTAN+X, is built around a Kintex-7 FPGA supporting four FPGA Mezzanine Card (FMC) connections. As part of a broader laboratory effort to bring facility systems under a Model-Based Systems Engineering (MBSE) framework, CAPTAN+X is one of several systems slated to be incorporated into this modeling environment in the near term. A necessary step toward that goal is incorporating the platform's core functionality, which centers on integration with the LXD31K4 FMC, a data converter module combining dual AD9652 analog-to-digital converters and dual AD9142A digital-to-analog converters. Achieving compatibility required resolving pin-mapping conflicts between the LXD31K4's High Pin Count connector and the CAPTAN+X's available pin types, adapting a Board Support Project originally written for an UltraScale-class evaluation board to the Kintex-7 architecture, replacing incompatible primitives, restructuring clock distribution, and manually configuring chip initialization in place of an unsupported soft-processor-based approach. Functional verification of the ADC and DAC channels, followed by closed-loop testing combining both converters with real-time filtering, confirmed correct operation of the integrated system. These results establish a working hardware and firmware baseline for the CAPTAN+X platform, positioning it for future inclusion in the laboratory's growing MBSE modeling effort.

Espinoza, David [Illinois U., Urbana (main)]↗

DOE OSTI2021

Parallelizing the Unpacking and Clustering of Detector Data for Reconstruction of Charged Particle Tracks on Multi-core CPUs and Many-core GPUs

We present results from parallelizing the unpacking and clustering steps of the raw data from the silicon strip modules for reconstruction of charged particle tracks. Throughput is further improved by concurrently processing multiple events using nested OpenMP parallelism on CPU or CUDA streams on GPU. The new implementation along with earlier work in developing a parallelized and vectorized implementation of the combinatoric Kalman filter algorithm has enabled efficient global reconstruction of the entire event on modern computer architectures. We demonstrate the performance of the new implementation on Intel Xeon and NVIDIA GPU architectures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

CAPTAN+X Data Converter Integration

Espinoza, David [Illinois U., Urbana (main)]↗

DOE OSTI2023

Design of a novel carbon/carbon composite microvascular solar receiver

Solar thermal power tower systems are the primary technology being proposed for solar electricity from thermal energy. Operational limits on these towers are often driven by mechanical properties under significant thermal loads, particularly at the receiver where incoming flux is converted to thermal energy. While the solar receiver’s efficiency is largely driven by its optical properties, thermomechanical stresses on the receiver limits the operational envelope. One pathway to higher efficiency is greater allowable solar fluxes on the receiver but novel materials are required. The present study uses computational fluid dynamics to describe a parametric design space for a microvascular carbon/carbon composite solar receiver as a new material option for high flux solar receivers. Simulations are conducted for different microvascular geometries considering the role of material properties and heat transfer fluids, for the impact on thermal efficiency, and allowable strain. Results show that microscale receiver modules made of the proposed carbon/carbon composite could achieve thermal efficiencies over 90% and full-scale receivers can achieve up to 85% thermal efficiency for the design explored considering realistic strain limits, flux levels, and material properties. These values are highly dependent on the heat transfer fluid pairing, the through plane thermal conductivity of the carbon/carbon composite, the path architecture of the microscale receiver, and the incident solar flux profiles.

14 SOLAR ENERGY↗