Search NASA⌕ Search

SEARCH · Search NASA

Results for “key facts”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Oxygen-Based Anion Redox for Lithium Batteries

The importance of current Li-ion batteries (LIBs) in modern society cannot be overstated. While the energy demands of devices increase, the corresponding enhancements in energy density of battery technologies are highly sought after. Currently, many different battery concepts, such as Li-S and metal-air among many others, have been investigated. However, their practical implementation has mostly been restricted to the prototyping stage. In fact, most of these technologies require rework of existing Li-ion battery manufacturing facilities and will naturally incur resistance to change from industry. For this reason, one specifically attractive technology, anionic redox in transition metal oxides, has gained much attention in the recent years. Its ability to be directly used in already established processes and higher energy density with similar electrolyte formulation make it a key materials research direction for next generation Li-ion batteries. In regular LIBs, the redox active centers are the transition metal cation. In anion redox, both the anion (typically O) and the transition metal cation are utilized as redox centers with enormous implications for increasing energy density. This new material can be highly competitive for replacing the current LIB technologies. However, much is still unknown about its cyding mechanism. Upon activating the O redox couples, most cationic and anionic redox active materials will either evolve O 2 or undergo irreversible structural degradation with associated severe decreases in electrochemical performance. By understanding the transition from full anion redox to partial cationic and anionic redo; we hope readers can gain a deeper understanding of the topic. This Account will focus mainly on the work that was conducted by our group at Argonne National Laboratory. Herein, the phenomenon of cationic and anionic redox in a lithium-ion battery cathode will first be discussed. Our work in resonant inelastic X-ray scattering to investigate the spectroscopic features of O after delithiation has found potential "fingerprint" signals that could likely be used to identify and confirm reversible O redox if corroborated with other techniques. To follow, we will examine our work on Li-O 2 batteries. While our group and the research community have had many significant contributions and improvements to the field of Li-O 2 (such as decreasing overpotential and achieving cyclability in air environment), its practical application is still far from realization. Perhaps our most important contribution to this area is the discovery that Ir deposited on reduced graphene oxide can be used to halt the reduction of O 2 at the LiO 2 oxidation state. This not only significantly decreases the charge overpotential but also presents the important concept of oxidation-state controlled discharge. Subsequently, we will focus on our oxidation state-controlled redox-based charging of oxygen in a pure oxygen redox Li-ion battery. Future implications of this technology will be emphasized.

25 ENERGY STORAGE↗
DOE OSTI2020

Exploring the Limits of Dative Boratrane Bonding: Iron as a Strong Lewis Base in Low-Valent Non-Heme Iron-Nitrosyl Complexes

We previously reported the synthesis and preliminary characterization of a unique series of low-spin (ls) {FeNO} 8–10 complexes supported by an ambiphilic trisphosphineborane ligand, [Fe(TPB)(NO)] +/0/– . In this study, we use advanced spectroscopic techniques and density functional theory (DFT) calculations to extract detailed information as to how the bonding changes across the redox series. We find that, in spite of the highly reduced nature of these complexes, they feature an NO + ligand throughout with strong Fe–NO π-backbonding and essentially closed-shell electronic structures of their FeNO units. This is enabled by an Fe–B interaction that is present throughout the series. In particular, the most reduced [Fe(TPB)(NO)] – complex, an example of a ls-{FeNO} 10 species, features a true reverse dative Fe → B bond where the Fe center acts as a strong Lewis-base. Hence, this complex is in fact electronically similar to the ls-{FeNO} 8 system, with two additional electrons “stored” on site in an Fe–B single bond. The outlier in this series is the ls-{FeNO} 9 complex, due to spin polarization (quantified by pulse EPR spectroscopy), which weakens the Fe–NO bond. These data are further contextualized by comparison with a related N 2 complex, [Fe(TPB)(N 2 )] – , which is a key intermediate in Fe(TPB)-catalyzed N 2 fixation. Our present study finds that the Fe → B interaction is key for storing the electrons needed to achieve a highly reduced state in these systems, and highlights the pitfalls associated with using geometric parameters to try to evaluate reverse dative interactions, a finding with broader implications to the study of transition metal complexes with boratrane and related ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Establishing a versatile toolkit of flux enhanced strains and cell extracts for pathway prototyping

Building and optimizing biosynthetic pathways in engineered cells holds promise to address societal needs in energy, materials, and medicine, but it is often time-consuming. Cell-free synthetic biology has emerged as a powerful tool to accelerate design-build-test-learn cycles for pathway engineering with increased tolerance to toxic compounds. However, most cell-free pathway prototyping to date has been performed in extracts from wildtype cells which often do not have sufficient flux towards the pathways of interest, which can be enhanced by engineering. Here, in this study, to address this gap, we create a set of engineered Escherichia coli and Saccharomyces cerevisiae strains rewired via CRISPR-dCas9 to achieve high-flux toward key metabolic precursors; namely, acetyl-CoA, shikimate, triose-phosphate, oxaloacetate, α-ketoglutarate, and glucose-6-phosphate. Cell-free extracts generated from these strains are used for targeted enzyme screening in vitro. As model systems, we assess in vivo and in vitro production of triacetic acid lactone from acetyl-CoA and muconic acid from the shikimate pathway. The need for these platforms is exemplified by the fact that muconic acid cannot be detected in wildtype extracts provided with the same biosynthetic enzymes. We also perform metabolomic comparison to understand biochemical differences between the cellular and cell-free muconic acid synthesis systems (E. coli and S. cerevisiae cells and cell extracts with and without metabolic rewiring). While any given pathway has different interfaces with metabolism, we anticipate that this set of pre-optimized, flux enhanced cell extracts will enable prototyping efforts for new biosynthetic pathways and the discovery of biochemical functions of enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Versatile TRISO fuel particle modeling in Bison

Tri-structural isotropic (TRISO) fuel particles are a key component in several previous and current reactors as well as in a variety of novel nuclear reactor designs. Interest in TRISO fuel is on the rise, necessitating considerable computer modeling of TRISO fuel behavior in order to support related design and licensing activities. The Bison nuclear fuel performance code, which offers a full set of capabilities for modeling TRISO fuels, makes it easier to explore the various important aspects of TRISO fuel behavior. One key advantage of Bison is its ability to create meshes in 1D, 2D, and 3D. Users can customize these meshes for specific geometries, mesh densities, and use cases. This enables a wide variety of analyses, including thermal, structural, mass diffusion, homogenization, and statistical failure analyses. Furthermore, the meshing capability simplifies analysts’ workflows. The inherent mesh generation capability eliminates the need for separate mesh-generating software and mesh file management. Also, the fact that the meshes are customizable makes it straightforward to automate an investigation over a range of geometric parameters or mesh densities. Here, the present paper highlights the ease with which Bison may be used to create meshes for both simple and relatively complex TRISO fuel particles, and it explores the types of analyses enabled by these meshes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Fingerprinting fractons with pump-probe spectroscopy

We demonstrate how pump-probe techniques enable specific spectroscopic diagnostics of fracton phases of matter by studying lineon-planon braiding in the paradigmatic X-cube model. Our discussion builds on previous works probing anyonic exchange statistics in conventional spin liquids, but the extension to fracton phases reveals qualitatively different phenomena due to the restricted mobility of fractionalized excitations. A key feature is that nearby planons can form an emergent bound state by accessing different planes via alternative pairing configurations. We show that this bound state qualitatively modifies the long-time linear and nonlinear responses, leading to an asymptotic linear-in-𝑡 behavior for the pump-probe signal 𝜒 𝑍𝑍𝑋 . By contrast, swapping the pump and probe polarizations produces a nonlinear response 𝜒 𝑋𝑋𝑍 that is asymptotically 𝑡 independent. This asymmetry reflects the fact that the two species of fractionalized excitations live in different spatial dimensions. Thus the pump-probe signals studied here are sensitive to (i) nontrivial braiding statistics in three dimensions, (ii) the existence of bound states among fractionalized excitations, and (iii) the one-dimensional mobility of lineons. Furthermore, our results therefore provide spectroscopic signatures that distinguish fracton phases from conventional topologically ordered spin liquids.

braiding↗
DOE OSTI2022

Residential Solar-Adopter Income and Demographic Trends: November 2022 Update [Slides]

The report describes income, demographic, and other socio-economic trends among U.S. residential rooftop solar adopters. The report is based on address-level data for roughly 2.8 million residential rooftop solar systems installed through 2021, representing 86% of all U.S. systems. With its unique size, geographic scope, and level of detail, this report is intended to serve as a foundational reference document for policy-makers, industry stakeholders, and researchers. Key findings include the following: -Median solar adopter income was about $\$110$k/year in 2021, compared to a U.S. median of about $\$63$k/year for all households and $\$79$k/year for all owner-occupied households -The degree of income skew varies significantly across all states, but all states exhibit some positive income skew, with median solar-adopter incomes ranging from 131-168% of the respective county-median income for all households -Notwithstanding the fact that solar adopter incomes skew high, a substantial share of adopters could be considered low-to-moderate income (LMI), with 22% of all 2021 adopters earning less than 80% of area median income, and an additional 21% between 80% and 120% of area median income. -Solar-adopter incomes are declining over time, with median incomes dropping from $\$129$k in 2010 to $\$110$k in 2021, as adoption becomes more proportionately distributed across the population and has started to broaden into low- and middle-income states since 2016. -Solar-adopter incomes are consistently higher for systems paired with battery storage, for host-owned systems, and for systems installed on single-family homes; higher income adopters also consistently install larger systems. -Solar adopters tend to live in Census Tracts not identified as “disadvantaged communities” (using the U.S. Department of Energy’s interim definitions developed March 2022), making up 11% of adopters compared to 18% of U.S. households. -Compared to the broader population, solar adopters tend to: identify as Non-Hispanic White, be primarily English-speaking, have higher education levels, be middle-aged, work in business and finance-related occupations, and live in higher-value homes In conjunction with the report, Berkeley Lab has published an updated accompanying set of online data visualizations that allow users to further explore the underlying data. Berkeley Lab is also offering related analytical support to states, local agencies, and other organizations on issues related to solar adoption among low-to-moderate income households; requests for analytical support may be submitted through this online form.

13 HYDRO ENERGY↗
DOE OSTI2024

AIACHNE's contribution for Nuclear Energy Agency Working Party on International Nuclear Data Evaluation Co-operation Subgroup 50

The AIACHNE (AI/ML Informed cAlifornium CHi Nuclear data Experiment) project aims at designing an experiment for the 252 Cf Prompt Fission Neutron Spectrum (PFNS) that explores systematic biases in an experimental database retrieved from the EXFOR databases. To that end, machine learning (ML) methods were applied to pint-point measurement features likely related to bia. From that information, we selected a feature that should be explored by the AIACHNE experiment. Measurement features are metadata encapsulating all pertinent information about the physical measurement and analysis techniques. Examples are, for instance, what neutron and fission detectors were used for the physical metadata, and what background reduction techniques were employed for analysis techniques. Such metadata were retrieved both from EXFOR entries as well as the literature of data sets described in detail in Ref. [2]. The prerequisite for applying machine learning techniques is casting the metadata into a format that can be parsed by the algorithm. This step might seem trivial but requires to find a unique language where metadata that carry the same physics meaning across several experiments must have the same identifier. One example is, for instance, the neutron detector. As seen in Figure 1, the machine learning code identified the use of 6 Li detectors as being related to bias in some datasets of the AIACHNE 252 Cf PFNS experimental database. In fact, here are several experiments that used neutron detectors containing 6Li in the database, for instance for the example below. EXFOR format has a unique keywords describing detectors such as “SCIN” or “GLASD”. One may think that these keywords are already sufficient descriptors for ML to uniquely find an issue. However, “SCIN” (used for [3, 4]) and “GLASD” (used for [5]) fail to inform the algorithm what is the active material in the detector. And, the key common issue leading to bias in 252 Cf related to neutron detectors is not whether it is a glass detector or a scintillator. No, the issue is that 6 Li was within both detector types and that even small mistakes in the detector response functions around approximately 200 keV are amplified by the 6 Li(n,α) resonance there leading to bias in data as highlighted in Fig. 1 and Ref. [1]. Hence, the features describing the neutron detector must call out the active material in the detector, rather than the existing EXFOR detector keyword, that the ML algorithm can find physically meaningful features related to bias. The AIACHNE team used a precursor of the WPEC (Working Party on International Nuclear Data Evaluation Co-operation) SG(Subgroup)-50 format to store the metadata for the ML analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Optimizing PCM-integrated walls for potential energy savings in U.S. Buildings

Buildings in the United States account for nearly half of total U.S. energy use. The energy used for space conditioning can be reduced by utilizing thermal energy storage, such as phase change materials (PCMs), into building envelopes; however, the energy savings of PCM-integrated building envelopes reported in the literature vary widely. In the absence of established guidelines, thermophysical requirements of an optimal PCM, its method of application into the building envelope, and the corresponding energy savings under various climates remain unknown. Here, we perform an extensive numerical investigation on the integration of PCM into building walls to establish the key conditions required for effective utilization of PCM in reducing heat gains in the cooling season and heat losses in the heating season. We also determine the optimal transition temperature, optimal PCM location in the wall, and the energy-saving potential of the PCM-integrated building walls in five U.S. cities located in different International Energy Conservation Code climate zones. Results show that employing PCMs in building walls does not always lead to an improvement; in fact, incorrect applications of PCMs can substantially increase energy use in the buildings. In the climates we studied, PCMs were found effective in reducing heat gains during the cooling season while mostly ineffective in managing heat losses during heating season. Depending on the climate, optimized PCMs in U.S. building walls can provide reduction in the annual heat gain in the range of 3.5% to 47.2% and the annual heat loss in the range of -2.8% to 8.3%. Future consideration of buildings with substantial solar gains in winter may lead to more reduction in heat losses by PCMs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Local probe of bulk and edge states in a fractional Chern insulator

The fractional quantum Hall effect is a key example of topological quantum many-body phenomena, arising from the interplay between strong electron correlation, topological order and time-reversal symmetry breaking. Recently, a lattice analogue of the fractional quantum Hall effect at zero magnetic field has been observed, confirming the existence of a zero-field fractional Chern insulator (FCI). Despite this, the bulk–edge correspondence—a hallmark of a FCI featuring an insulating bulk with conductive edges—has not been directly observed. In fact, this correspondence has not been visualized in any system for fractional states owing to experimental challenges. Here we report the imaging of FCI edge states in twisted MoTe 2 (t-MoTe 2 ) using microwave impedance microscopy. By tuning the carrier density, we observe the system evolving between metallic and FCI states, the latter of which exhibits insulating bulk and conductive edges, as expected from the bulk–boundary correspondence. Further analysis suggests the composite nature of the FCI edge states. We also observe the evolution of edge states across the topological phase transition as a function of interlayer electric field and reveal exciting prospects of neighbouring domains with different fractional orders. Furthermore, these findings pave the way for research into topologically protected one-dimensional interfaces between various anyonic states at zero magnetic field, such as gapped one-dimensional symmetry-protected phases with non-zero topological entanglement entropy, Halperin–Laughlin interfaces and the creation of non-abelian anyons.

Imaging techniques↗
DOE OSTI2024

Impact of Pressure Distribution and Magnitude on the Performance of Lithium Metal Anodes

Li metal anodes are a critical battery technology due to their ability to substantially increase the energy density of Li-based batteries. It is well known that pressure greatly impacts the performance of a Li-metal anode. However, precisely how the pressure value and distribution of pressure affect performance is unclear. Furthermore, the solid-electrolyte interphase composition that forms under varying pressure distributions remains a key parameter for practical lithium metal anodes. In this work, different pressure distributions were employed by using differently shaped and oriented mechanical springs in the coin cells, resulting in varying contact points. Pressure-sensitive films were used to spatially map the pressure and correlate it to the performance. It was found that higher average pressure does not necessarily have a positive effect on performance. When high pressure is paired with poor pressure uniformity, the performance is in fact worse likely due to the current focusing effect, rendering unsatisfied cycling stability. This work points to the importance of controlling the relationship between average pressure and pressure uniformity.

25 ENERGY STORAGE↗
DOE OSTI2020

Three-dimensional fracture continuum characterization aided by surface time-domain electromagnetics and hydrogeophysical joint inversion—proof-of-concept

Efficient and safe production of hydraulically fractured reservoirs benefits from the prediction of their geometrical attributes. Geophysical methods have the potential to provide data that are sensitive to fracture geometries, alleviating the typically sparse nature of in situ reservoir observations. Moreover, surface-based methods can be logistically and economically attractive since they avoid operational interference with the injection well infrastructure. Here, we investigate the potential of the surface-based time-domain electromagnetic (EM) method. EM methods can play an important role owing to their sensitivity to injection-induced fluid property changes. Two other advantageous factors are the EM signal-enhancing effect of vertical steel-cased wells and the fact that injected proppants can be enhanced to produce a stronger electrical conductivity contrast with the reservoir’s connate fluid. Nevertheless, an optimal fracture characterization will no doubt require the integration of EM and reservoir injection and production data. We hence carry out our investigations within a hydrogeophysical parameter estimation framework where EM data and injection flow rates are combined in a fully coupled way. Given the interdisciplinary nature of coupled hydrogeophysical inverse modeling, we dedicate one section to laying out key aspects in a didactic manner.

58 GEOSCIENCES↗
DOE OSTI2022

Robust Anthropogenic Signal Identified in the Seasonal Cycle of Tropospheric Temperature

Previous work identified an anthropogenic fingerprint pattern in T AC (x, t), the amplitude of the seasonal cycle of mid- to upper-tropospheric temperature (TMT), but did not explicitly consider whether fingerprint identification in satellite T AC (x, t) data could have been influenced by real-world multidecadal internal variability (MIV). Here we address this question here using large ensembles (LEs) performed with five climate models. LEs provide many different sequences of internal variability noise superimposed on an underlying forced signal. Despite differences in historical external forcings, climate sensitivity, and MIV properties of the five models, their T AC (x, t) fingerprints are similar and statistically identifiable in 239 of the 240 LE realizations of historical climate change. Comparing simulated and observed variability spectra reveals that consistent fingerprint identification is unlikely to be biased by model underestimates of observed MIV. Even in the presence of large (factor of 3–4) intermodel and inter-realization differences in the amplitude of MIV, the anthropogenic fingerprints of seasonal cycle changes are robustly identifiable in models and satellite data. This is primarily due to the fact that the distinctive, global-scale fingerprint patterns are spatially dissimilar to the smaller-scale patterns of internal T AC (x, t) variability associated with the Atlantic multidecadal oscillation and El Niño–Southern Oscillation. The robustness of the seasonal cycle detection and attribution results shown here, taken together with the evidence from idealized aquaplanet simulations, suggest that basic physical processes are dictating a common pattern of forced T AC (x, t) changes in observations and in the five LEs. The key processes involved include GHG-induced expansion of the tropics, lapse-rate changes, land surface drying, and sea ice decrease.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Con Connections: Detecting Fraud from Abstracts using Topological Data Analysis

In this paper we present a novel approach for identifying fraudulent papers from their titles and abstracts. The premise of the approach is that there are holes in the presentation of the approach and findings of fraudulent research papers. As an abstract is intended to highlight key features of the approach as well as important conclusions the authors seek to determine if the assumed existence of holes can be identified from analysis of abstracts alone. The data set considered is derived from papers sharing a single author with labels determined based on a formal linguistic analysis of the complete documents. To detect these logical and literary holes we utilize techniques from topological data analysis which summarizes data based on the presence of multi-dimensional, topological holes. We find that, in fact, topological features derived through a combination of techniques in natural language processing and time-series analysis allow for superior detection of the fraudulent papers than the natural language processing tools alone. Thus we conclude that the connections and holes present in the abstracts of research cons contributes to an ability to infer the scientific validity of the corresponding work.

Tymochko, Sarah J.↗
DOE OSTI2020

The Mini Astrophysical MeV Background Observatory (MAMBO) CubeSat mission

The origin of the cosmic diffuse gamma-ray (CDG) background in the 0.3 – 30 MeV energy range is a mystery that has persisted for over 40 years. The Mini Astrophysical MeV Background Observatory (MAMBO) is a CubeSat mission concept motivated by the fact that, since the MeV CDG is relatively bright, only a small detector is required to make highquality measurements of it. Indeed, the sensitivity of space-based gamma-ray instruments to the CDG is limited not by size, but by the locally generated instrumental background produced by interactions of energetic particles in spacecraft materials. Comparatively tiny CubeSat platforms provide a uniquely quiet environment relative to previous gamma-ray science missions. The MAMBO mission will provide the best measurements ever made of the MeV CDG spectrum and angular distribution, utilizing two key innovations: 1) low instrumental background on a 12U CubeSat platform; and 2) an innovative shielded spectrometer design that simultaneously measures signal and background. We describe the MAMBO instrument and mission concept in detail, including simulations and laboratory measurements demonstrating the key measurement concept.

Astronomy and astrophysics↗
DOE OSTI2021

A Catastrophic Charge Density Wave in BaFe 2 Al 9

Charge density waves (CDWs) are modulations of the electron density and the atomic lattice that develop in some crystalline materials at low temperatures. We report an unusual example of a CDW in BaFe 2 Al 9 below 100 K. In contrast to the canonical CDW phase transition, temperature-dependent physical properties of single crystals reveal a first-order phase transition. This is accompanied by a discontinuous change in the size of the crystal lattice. In fact, this large strain has catastrophic consequences for the crystals causing them to physically shatter. Single-crystal X-ray diffraction reveals superlattice peaks in the low-temperature phase signaling the development of a CDW lattice modulation. No similar low-temperature transitions are observed in BaFe 2 Al 9 . Electronic structure calculations provide one hint to the different behavior of these two compounds; the d-orbital states in the Fe compound are not completely filled. Iron compounds are renowned for their magnetism, and partly filled d-states play a key role. Finally, it is therefore surprising that BaFe 2 Al 9 develops a structural modulation at low temperature instead of magnetic order.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The avoidance of unwanted catch and cooperation: the case of the British Columbia groundfish trawl fishery

Abstract This paper focuses on a particularly successful avoidance of unwanted catch of protected, endangered, and threatened (PET) species in the form of ecologically important sponge and coral, to be found off Canada's Pacific coast. The fishery causing the unwanted catch—the British Columbia groundfish trawl fishery. A campaign to protect the sponge/coral led by environmental NGOs (ENGOs) resulted in the industry's access to the key California market being threatened. For reasons explained, the national resource manager's ability to take effective direct action had become severely compromised. The groundfish trawl fishing industry responded to the economic threat with a bottom up approach to the unwanted catch problem, by negotiating a habitat agreement with a consortium of ENGOs, with the blessing and full support of the national resource manager. The agreement, now in its tenth year of operation, has proved to be a remarkable success in avoidance of unwanted catch. The paper argues that the success rests fundamentally upon the fact that the fishers have been and are playing a stand alone stable cooperative game, which has led them in turn to play stable cooperative games with both the national resource manager and the ENGO consortium. The paper analyses the factors leading to the stand alone stable cooperative fisher game, doing so by necessity through the lens of game theory.

Grønbæk, L.↗
DOE OSTI2021

Stereoselective synthesis of a 4-α-glucoside of valienamine and its X-ray structure in complex with Streptomyces coelicolor GlgE1-V279S

Glycoside hydrolases (GH) are a large family of hydrolytic enzymes found in all domains of life. As such, they control a plethora of normal and pathogenic biological functions. Thus, understanding selective inhibition of GH enzymes at the atomic level can lead to the identification of new classes of therapeutics. In these studies, we identified a 4-α-glucoside of valienamine (8) as an inhibitor of Streptomyces coelicolor (Sco) GlgE1-V279S which belongs to the GH13 Carbohydrate Active EnZyme family. The results obtained from the dose–response experiments show that 8 at a concentration of 1000 µM reduced the enzyme activity of Sco GlgE1-V279S by 65%. The synthetic route to 8 and a closely related 4-α-glucoside of validamine (7) was achieved starting from readily available D-maltose. A key step in the synthesis was a chelation-controlled addition of vinylmagnesium bromide to a maltose-derived enone intermediate. X-ray structures of both 7 and 8 in complex with Sco GlgE1-V279S were solved to resolutions of 1.75 and 1.83 Å, respectively. Structural analysis revealed the valienamine derivative 8 binds the enzyme in an E 2 conformation for the cyclohexene fragment. Also, the cyclohexene fragment shows a new hydrogen-bonding contact from the pseudo-diaxial C(3)–OH to the catalytic nucleophile Asp 394 at the enzyme active site. Asp 394, in fact, forms a bidentate interaction with both the C(3)–OH and C(7)-OH of the inhibitor. In contrast, compound 7 disrupts the catalytic sidechain interaction network of Sco GlgE1-V279S via steric interactions resulting in a conformation change in Asp 394. These findings will have implications for the design other aminocarbasugar-based GH13-inhibitors and will be useful for identifying more potent and selective inhibitors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Correlating aluminum layer deposition rates, Josephson junction microstructure, and superconducting qubits’ performance

An ultra-thin aluminum oxide layer is a key component for Josephson junctions (JJ) in superconducting quantum bits (qubits). This layer serves as a barrier layer for Cooper pairs tunneling between the superconducting electrodes and significantly influences the overall performance of the junction. In this study, we investigate the impact of aluminum deposition rates on the microstructure and chemical variation of the aluminum oxide layer, as well as the device's yields and qubits’ lifetimes. Surprisingly, although the oxide layer roughness and thickness variation improve noticeably with an increasing Al deposition rate from 0.5 Å/s to 5 Å/s, the qubit's coherence time is almost unchanged. We attribute this to the fact that Cooper pairs tunnel only through the thinnest region of the barrier. Additionally, we revealed a stress-induced grain boundary sliding short-circuit failure mechanism in the JJ. Our discovery provides a vital understanding of oxide microstructure and JJ functionality, which are critical for improving the coherence time of superconducting qubits.

Coherence time↗