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NASA NTRS2016

Near-Infrared Imaging Polarimetry of Inner Region of GG Tau A Disk

By performing non-masked polarization imaging with Subaru HiCIAO, polarized scattered light from the inner region of the disk around the GGTau A system was successfully detected in the H band, with a spatial resolution of approximately0 07, revealing the complicated inner disk structures around this young binary. This paper reports the observation of an arc-like structure to the north of GG Tau Ab, and part of a circumstellar structure that is noticeable around GG Tau Aa, extending to a distance of approximately 28 au from the primary star. The speckle noise around GG Tau Ab constrains its disk radius to 13 au. Based on the size of the circumbinary ring and the circumstellar disk around GG Tau Aa, these mimajor axis of the binary's orbit is likely to be 62 au. A comparison of the present observations with previous Atacama Large Millimeter Array and near-infrared H2 emission observations suggests that the north arc could be part of a large streamer flowing from the circumbinary ring to sustain the circumstellar disks. According to the previous studies,the circumstellar disk around GG Tau Aa has enough mass and can sustain itself for a duration sufficient for planet formation; thus, our study indicates that planets can form within close (separation 100 au) young binary systems.

non-masked polarization imaging↗

DOE OSTI2019

Structural and biochemical analysis of the metallo-β-lactamase L1 from emerging pathogen Stenotrophomonas maltophilia revealed the subtle but distinct di-metal scaffold for catalytic activity

Emergence of Enterobacteriaceae harboring metallo-beta-lactamases (MBL) has raised global threats due to their broad antibiotic resistance profiles and the lack of effective inhibitors against them. We have been studied one of the emerging environmental MBL, the L1 from Stenotrophomonas maltophilia K279a . We determined several crystal structures of L1 complexes with three different classes of beta-lactam antibiotics (penicillin G, moxalactam, meropenem, and imipenem), with the inhibitor captopril and different metal ions (Zn +2 , Cd +2 , and Cu +2 ). All hydrolyzed antibiotics and the inhibitor were found binding to two Zn +2 ions mainly through the opened lactam ring and some hydrophobic interactions with the binding pocket atoms. Without a metal ion, the active site is very similarly maintained as that of the native form with two Zn +2 ions, however, the protein does not bind the substrate moxalactam. When two Zn +2 ions were replaced with other metal ions, the same di-metal scaffold was maintained and the added moxalactam was found hydrolyzed in the active site. Differential scanning fluorimetry and isothermal titration calorimetry were used to study thermodynamic properties of L1 MBL compared with New Deli Metallo-beta-lactamase-1 (NDM-1). Both enzymes are significantly stabilized by Zn +2 and other divalent metals but showed different dependency. These studies also suggest that moxalactam and its hydrolyzed form may bind and dissociate with different kinetic modes with or without Zn +2 for each of L1 and NDM-1. Our analysis implicates metal ions, in forming a distinct di-metal scaffold, which is central to the enzyme stability, promiscuous substrate binding and versatile catalytic activity. Statement: The L1 metallo-beta-lactamase from an environmental multidrug-resistant opportunistic pathogen Stenotrophomonas maltophilia K279a has been studied by determining 3D structures of L1 enzyme in the complexes with several beta-lactam antibiotics and different divalent metals and characterizing its biochemical and ligand binding properties. We found that the two-metal center in the active site is critical in the enzymatic process including antibiotics recognition and binding, which explains the enzyme's activity toward diverse antibiotic substrates. This study provides the critical information for understanding the ligand recognition and for advanced drug development.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Measurement of e + e − → ωπ+π− cross section at $\sqrt{s}$ = 2.000 to 3.080 GeV

A partial wave analysis on the process e⁺e⁻ → ωπ⁺π⁻ is performed using 647 pb -1 of data sample collected by using the BESIII detector operating at the BEPCII storage ring at center-of-mass (c.m.) energies from 2.000 GeV to 3.080 GeV. The Born cross section of the e⁺e⁻ → ωπ⁺π⁻ process is measured, with precision improved by a factor of 3 compared to that of previous studies. A structure near 2.25 GeV is observed in the energy-dependent cross sections of e⁺e⁻ → ωπ⁺π⁻ and ωπ 0 π 0 with a statistical significance of 7.6σ, and its determined mass and width are 2232 ± 19 ± 27 MeV/c 2 and 93 ± 53 ± 20 MeV, respectively, where the first and second uncertainties are statistical and systematic, respectively. By analyzing the cross sections of subprocesses e⁺e⁻ → ωf 0 (500), ωf 0 (980), ωf 0 (1370), ωf 2 (1270), and b1(1235)π, a structure, with mass M = 2200 ± 11 ± 17 MeV/c 2 and width Γ = 74 ± 20 ± 24 MeV, is observed with a combined statistical significance of 7.9σ. The measured resonance parameters will help to reveal the nature of vector states around 2.25 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Improved damage tolerance of SiC-based nuclear fuel cladding with novel multi-layered SiC coating design at 1200 °C

Continuous SiC fibre reinforced SiC matrix composites (SiC f -SiC m ) with monolithic SiC outer coatings are considered as a damage-tolerant cladding design for loss of coolant accident (LOCA) conditions in light water reactors. However, monolithic SiC coatings are brittle and prone to catastrophic failure. In this study, a SiC f -SiC m cladding with a novel multi-layer SiC outer coating (11 sub-layers, ∼260 µm in total thickness) was investigated under C-ring compression at room temperature and 1200 °C in argon environment. Real-time synchrotron X-ray computed tomography (XCT) was employed to capture crack initiation and propagation processes. Compared to conventional monolithic SiC outer coatings, the multi-layer coating structure facilitated crack deflection and bifurcation enhancing its damage tolerance at both temperatures. Despite pre-existing surface cracks, claddings exhibited stable mechanical-performance at both temperatures. These initial cracks did not critically affect the failure processes as they were not aligned with the maximum stress direction. Furthermore, the microstructure, distribution of residual stresses, and local properties of individual components in the material were thoroughly characterized, and compared with open literature on conventional claddings with monolithic outer coatings. These results provide new insights into the failure mechanisms of multi-layer SiC coatings and offer guidance for the future design of accident-tolerant nuclear fuel claddings.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Automated tuning of a ring-assisted MZI-based interleaver for Kerr frequency combs

We demonstrate a compact ring-assisted Mach–Zehnder interferometer (RAMZI)-based silicon photonic interleaver with a 400 GHz free spectral range (FSR), featuring flat passbands exceeding a spectral range of 50 nm. Additionally, we introduce a novel, to the best of our knowledge, add-on structure and tuning method enabling automated compensation for fabrication imperfections, precise shaping of the RAMZI flat-top passbands, and alignment with Kerr comb lines. Experimental results have shown successful interleaving of eight channels of distributed-feedback (DFB) lasers as well as a 200 GHz Kerr comb, both achieving an extinction ratio of approximately 20 dB.

Wang, Songli (ORCID:0009000626380795)↗

DOE OSTI2024

Experimental verification of integrability in a Danilov-Nagaitsev lattice using machine learning

In non-linear optics, achieving integrability can enhance the dynamic aperture in storage rings. We analyze turn-by-turn phase-space data from our Danilov-Nagaitsev lattice implementation at Fermilab's Integrable Optics Test Accelerator using machine learning. AI Poincaré estimates conserved quantities from experimental data without prior knowledge of the invariant structure, showing qualitative agreement with theoretical predictions. Additionally, one of the two learned invariants exhibits comparable or better conservation compared to known theoretical expressions.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Integral Field Probe for Mapping of Curved Magnets

The Single Stretched Wire (SSW) method allows highly precise integral field measurements by recording voltage across a tensioned wire mounted to 2-axis linear stages at either end of the magnet aperture. However, traditional SSW probes are not well suited for curved accelerator magnets, which are essential for steering charged particles along arced trajectories in storage rings or beamlines. The tension required to eliminate sag demands a purely straight path, making them incompatible with non-linear magnet geometries. To address this limitation for curved magnets, a modified approach was developed using a segmented, 3D-printed support structure that incorporates a pre-shaped anti-sag curve. Under its own weight and that of the wire bundle, the structure deforms to lie flat while conforming to the curvature of the magnet in the horizontal plane. The optimal geometry of the probe was derived using an iterative process combining FEA simulations in Ansys Mechanical with testing of various carbon fiber-reinforced filaments. The printed and assembled probe was successfully used to measure the SDD-059 magnet at Fermilab, yielding promising results.

Jakopin, Alexander [Northern Illinois U.]↗

NASA NTRS1973

M553 sphere forming experiment: Pure nickel specimen evaluation

A region or cap of very fine two-dimensional surface growth structure was observed at the top of three of the six pure nickel flight specimens. Such two-dimensional surface growth structures have been observed both on the ground-based specimens and on other surface areas of the flight specimens. However, the fine structures observed on the three flight samples are at least an order of magnitude finer than those previously observed, and resemble similar localized, fine, two-dimensional surface structures observed in both ground and flight specimens for the nickel alloys. The two-dimensional growth areas consist primarily of fine equiaxed grains, specimen SL-2.6, fine dendrites, specimen SL-2.5, or a core of fine equiaxed grains surrounded by a ring of fine dendrites, specimen SL-1.9.

Johnson, P. C.↗

NASA NTRS1989

Space Shuttle Main Engine structural analysis and data reduction/evaluation. Volume 1: Aft Skirt analysis

Using the ANSYS finite element program, a global model of the aft skirt and a detailed nonlinear model of the failure region was made. The analysis confirmed the area of failure in both STA-2B and STA-3 tests as the forging heat affected zone (HAZ) at the aft ring centerline. The highest hoop strain in the HAZ occurs in this area. However, the analysis does not predict failure as defined by ultimate elongation of the material equal to 3.5 percent total strain. The analysis correlates well with the strain gage data from both the Wyle influence test of the original design aft sjirt and the STA-3 test of the redesigned aft skirt. it is suggested that the sensitivity of the failure area material strength and stress/strain state to material properties and therefore to small manufacturing or processing variables is the most likely cause of failure below the expected material ultimate properties.

Berry, David M.↗

NASA NTRS1994

The structure of mass-loading shocks. 1: Comets

A new multifluid model to describe the solar wind-cometary ion plasma in the outer cometary coma is derived. This model is distinguished from previous multifluid models in that wave-particle effects are included explicitly. By considering hydrodynamic timescales, self-consistent dissipative terms (which correspond to the spatial diffusion of cometary ions) are derived, thereby allowing the structure of a cometary bow shock to be resolved. In the hypersonic limit, our diffusive multifluid model reveals an attractive connection to the one-fluid model formulated by Biermann et al. (1967), a connection which serves as an important guide when investigating our more complicated nonhypersonic diffusive model. The detailed model consists of cometary ions diffusing in a warm solar wind which is heated by the dissipation of Alfvenic turbulence (in situ and generated by the initial ring beam distribution). The quasi-parallel cometary shock is found to be at least an order of magnitude thicker than a quasi-perpendicular cometary shock. It is furthermore found that for undisturbed solar wind (sonic) Mach numbers in excess of approximately 6, the cometary bow shock (for both perpendicular and parallel cases) is smoothed completely by the cometary ions and no 'proton' or thermal subshock is necessary. Finally, a detailed comparison of the model with the plasma observations made at Halley by Giotto is undertaken. It is found that the observed shock structure, thickness, location, and plasma parameters compare well with the predictions of the theoretical model, particularly in the case of the quasi-parallel shock.

Zank, G. P.↗

DOE OSTI2020

Cyclic Topology Enhancing Structural Ordering and Stability of Comb-Shaped Polypeptoid Thin Films against Melt-Induced Dewetting

We investigated the effect of cyclic chain topology on the molecular ordering and thermal stability of comb-shaped polypeptoid thin films on silicon (Si) substrates. Cyclic and linear poly(N-decylglycine) (PNDG) bearing long n-decyl side chains were synthesized by ring-opening polymerization of N-decylglycine-derived N-carboxyanhydrides. When the spin-coated thin films were subjected to thermal annealing at temperatures above the melting temperature (T > T m ), the cyclic PNDG films exhibited significantly enhanced stability against melt-induced dewetting than the linear counterparts (l-PNDG). When recrystallized at temperatures below the crystallization temperature (T < T c ), the homogeneous c-PNDG films exhibit enhanced crystalline ordering relative to the macroscopically dewetted l-PNDG films. Both cyclic and linear PNDG molecules adopt cis-amide conformations in the crystalline film, which transition into trans-amide conformations upon melting. A top-down solvent leaching treatment of both l/c-PNDG films revealed the formation of an irreversibly physisorbed monolayer with similar thickness (ca. 3 nm) on the Si substrate. The physisorbed monolayers are more disordered relative to the respective thicker crystalline films for both cyclic and linear PNDGs. Upon heating above T m , the adsorbed c-PNDG chains adopt trans-amide backbone conformation identical with the free c-PNDG molecules in the molten film. By contrast, the backbone conformations of l-PNDG chains in the adsorbed layers are notably different from those of the free chains in the molten film. We postulate that the conformational disparity between the chains in the physically adsorbed layers versus the free chains in the molten film is an important factor to account for the difference in the thermal stability of PNDG thin films. These findings highlight the use of cyclic chain topology to suppress the melt-induced dewetting in polymer thin films.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Structural analysis of a bolted joint concept for the space shuttle's solid rocket motor casing

The Space Shuttle Challenger accident is thought to have been caused by the failure of one of the tang-clevis joints joining together the casing segments of the Solid Rocket Motors (SRM). Excessive displacement between the tang and clevis, possibly unseating the O-ring seals, may have initiated the resulting accident. An effort was made at NASA Langley Research Center to design an alternative concept for mating the casing segments. A bolted flange joint concept was designed and analyzed to determine if the concept would effectively maintain a seal while minimizing joint weight and controlling stress levels. It is shown that under the loading conditions analyzed the seal area of the joint remains seated. The only potential stress problem is a stress concentration in the flange at the edge of the bolt hole, which is highly localized. While heavier than the existing joint, this concept does have some advantages making the bolted joint an attractive alternative.

Lindell, Michael C.↗

NASA NTRS1993

Modelling hypervelocity impacts into aluminum structures based on LDEF data

Realizing and understanding the effects of the near-Earth space environment on a spacecraft during its mission lifetime is becoming more important with the regeneration of America's space program. Included among these potential effects are the following: erosion and surface degradation due to atomic oxygen impingement; ultraviolet exposure embrittlement; and delamination, pitting, cratering, and ring formation due to micrometeoroid and debris impacts. These effects may occur synergistically and may alter the spacecraft materials enough to modify the resultant crater, star crack, and/or perforation. This study concentrates on modelling the effects of micrometeoroid and debris hypervelocity impacts into aluminum materials (6061-T6). Space debris exists in all sizes, and has the possibility of growing into a potentially catastrophic problem, particularly since self-collisions between particles can rapidly escalate the number of small impactors. We have examined the morphologies of the Long Duration Exposure Facility (LDEF) impact craters and the relationship between the observed impact damage on LDEF versus the existing models for both the natural (micrometeoroid) and manmade (debris) environments in order to better define these environments.

Coombs, C. R.↗

NASA NTRS2009

A Monte-Carlo Model for the Formation of Radiation-induced Chromosomal Aberrations

Purpose: To simulate radiation-induced chromosome aberrations in mammalian cells (e.g., rings, translocations, and dicentrics) and to calculate their frequency distributions following exposure to DNA double strand breaks (DSBs) produced by high-LET ions. Methods: The interphase genome was assumed to be comprised of a collection of 2 kbp rigid-block monomers following the random-walk geometry. Additional details for the modeling of chromosomal structure, such as chromosomal domains and chromosomal loops, were included. A radial energy profile for heavy ion tracks was used to simulate the high-LET pattern of induced DSBs. The induced DSB pattern depended on the ion charge and kinetic energy, but always corresponded to the DSB yield of 25 DSBs/cell/Gy. The sum of all energy contributions from Poisson-distributed particle tracks was taken to account for all possible one-track and multi-track effects. The relevant output of the model was DNA fragments produced by DSBs. The DSBs, or breakpoints, were defined by (x, y, z, l) positions, where x, y, z were the Euclidian coordinates of a DSB, and where l was the relative position along the genome. Results: The code was used to carry out Monte Carlo simulations for DSB rejoinings at low doses. The resulting fragments were analyzed to estimate the frequencies of specific types of chromosomal aberrations. Histograms for relative frequencies of chromosomal aberrations and P.D.F.s (probability density functions) of a given aberration type were produced. The relative frequency of dicentrics to rings was compared to empirical data to calibrate rejoining probabilities. Of particular interest was the predicted distribution of ring sizes, irrespective of their frequencies relative to other aberrations. Simulated ring sizes were . 4 kbp, which are far too small to be observed experimentally (i.e., by microscopy) but which, nevertheless, are conjectured to exist. Other aberrations, for example, inversions, translocations, as well as multi-centrics were also recorded. Conclusion: High-LET DNA damage affects the frequencies of chromosomal aberrations. The ratio of rings to dicentrics is correct for the genomic size cut-offs corresponding to available experimental data. The present work predicts a relative abundance of small rings following irradiation by heavy ions.

Ponomarev, Artem L.↗

DOE OSTI2020

Distance-Selected Topochemical Dehydro-Diels–Alder Reaction of 1,4-Diphenylbutadiyne toward Crystalline Graphitic Nanoribbons

Solid-state topochemical polymerization (SSTP) is a promising method to construct functional crystalline polymeric mate-rials, but contrast to various reactions happened in solution, only very limited types of SSTP reactions are reported. Diels-Alder (DA) and dehydro-DA (DDA) reaction are textbook reactions for preparing six-membered rings in solution, but scarcely seen in solid-state synthesis. Here, using multiple cutting-edge techniques, we demonstrate that the solid 1,4-diphenylbutadiyne (DPB) undergoes a DDA reaction under 10-20 GPa with the phenyl as the dienophile. The crystal structure at the critical pressure shows this reaction is “distance selected”. The distance of 3.2 Å between the phenyl and the phenylethynyl facilitates the DDA reaction, while the distances for other DDA and 1, 4-addition reactions are too large to allow the bonding. The obtained products are crystalline armchair graphitic nanoribbons, and hence our studies open a new route to construct the crystalline carbon materials with atomic-scale control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Microcanonical Kinetics of Water-Mediated Proton Transfer in 4ABAH + ·(H 2 O) n = 4–6 Clusters (ABA = Aminobenzoic Acid): A Model System for Size-Dependent Relaxation to Ergodic Behavior

Here, we leverage the unique properties of the 4ABAH + · (H 2 O) n clusters (ABA = 4-aminobenzoic acid, n = 4−6) to quantitatively address how a finite, isolated system evolves into an ergodic condition starting from localized arrangements in configuration space. This system adopts two distinct structural isomers in which water molecules cluster around the cationic centers of its two protomers with widely separated positive charge centers. These isomers arise from excess proton attachment to either the acid (O) or amino (N) group on opposite sides of the benzene ring. Both forms are captured and kinetically trapped using cryogenic ion methods and then selectively vibrationally excited through their mutually exclusive IR bands involving NH and OH stretching fundamentals. Because the IR excitation lies below the water binding energy, the system can evolve to explore slow, rare events that lead to the interconversion between the two isomers. The rates of these intracluster reactions are determined by using a pump−probe scheme involving ∼5 ns IR pump and UV probe lasers. The rates occur on the microsecond time scale, leading to steady state populations of the isomers, thus revealing the cluster size-dependent fractionation between the two species at microcanonical equilibrium. The steady state distributions are correlated with the expected trend in the cluster size-dependent reaction energetics, which are in turn consistent with changes in the relative densities of states of the two species. These results thus provide an unusually clear example in which complex, protic-solvent-mediated chemical transformations are captured within a finite system at a precisely determined internal energy.

Rana, Abhijit [Yale Univ., New Haven, CT (United S↗

DOE OSTI2022

Active conformation of the p97-p47 unfoldase complex

The p97 AAA+ATPase is an essential and abundant regulator of protein homeostasis that plays a central role in unfolding ubiquitylated substrates. Here we report two cryo-EM structures of human p97 in complex with its p47 adaptor. One of the conformations is six-fold symmetric, corresponds to previously reported structures of p97, and lacks bound substrate. The other structure adopts a helical conformation, displays substrate running in an extended conformation through the pore of the p97 hexamer, and resembles structures reported for other AAA unfoldases. These findings support the model that p97 utilizes a “hand-over-hand” mechanism in which two residues of the substrate are translocated for hydrolysis of two ATPs, one in each of the two p97 AAA ATPase rings. Proteomics analysis supports the model that one p97 complex can bind multiple substrate adaptors or binding partners, and can process substrates with multiple types of ubiquitin modification.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Enzyme-mediated aminoglycoside resistance without target mimicry

Abstract The primary mode of resistance to aminoglycoside antibiotics is through chemical modification catalyzed by aminoglycoside-modifying enzymes. Numerous structural studies of these enzymes have invariably shown that they bind aminoglycosides in the same lowest-energy conformation as the intended target for these antibiotics, the A site of the bacterial ribosome. Presumably, the binding mode mimicry enables these enzymes to compete successfully with the target, thus conferring effective resistance. Here we present the first structural and functional studies of two aminoglycoside-modifying enzymes that do not use target mimicry, AAC(3)-Ia and AAC(3)-XIa. X-ray diffraction studies reveal that these enzymes bind aminoglycoside antibiotics in a conformation where the central 2-deoxystreptamine ring is in boat conformation. The effect of this non-canonical binding mode on the enzymes’ ability to modify antibiotics is assessed in silico and in vitro, and its impact for conferring resistance is assessed in vivo. Overall, the results show that target mimicry, while advantageous, is not an essential strategy for aminoglycoside-modifying enzymes to be effective in conferring resistance.

Chemistry↗