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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.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking

A critical step in structure-based drug discovery is predicting whether and how a candidate molecule binds to a model of a therapeutic target. However, substantial protein side chain movements prevent current screening methods, such as docking, from accurately predicting the ligand conformations and require expensive refinements to produce viable candidates. Here, we present the development of a high-throughput and flexible ligand pose refinement workflow, called “tinyIFD”. The main features of the workflow include the use of specialized high-throughput, small-system MD simulation code mdgx.cuda and an actively learning model zoo approach. We show the application of this workflow on a large test set of diverse protein targets, achieving 66% and 76% success rates for finding a crystal-like pose within the top-2 and top-5 poses, respectively. We also applied this workflow to the SARS-CoV-2 main protease (M pro ) inhibitors, where we demonstrate the benefit of the active learning aspect in this workflow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Magnetic flux imaging in a 3D superconductor integrated circuit

We report on imaging magnetic flux distributions in a multilayered superconductor integrated circuit which emerge during magnetization and after field cooling of the circuit in the DC magnetic field. The obtained complicated field maps expose the flux propagation across the patterned superconducting ground planes sandwiching layers with Josephson junction-based logic cells, fine wire grid around the functional units, and multiple superconducting fill structures located in different inner layers. The observed intricate flux distributions are explained by specific patterns of Meissner screening currents and superconducting critical currents in different mutually interacting parts of the integrated circuit. Our results provide important insights into possible ways of improving the protection of superconductor integrated circuits from magnetic fields and their resilience against flux trapping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High-field Q-slope mitigation due to impurity profile in superconducting radio-frequency cavities

In this study, we present new insights on the origin of the high-field Q-slope in superconducting radio-frequency cavities. Consequent hydrofluoric acid rinses are used to probe the radio-frequency performance as a function of the material removal of two superconducting bulk niobium cavities prepared with low temperature nitrogen infusion. The study reveals that nitrogen infusion affects only the first few tens of nanometers below the native oxide layer. The typical high-field Q-slope behavior of electropolished cavities is indeed completely recovered after a dozen hydrofluoric acid rinses. The reappearance of the high-field Q-slope as a function of material removal was modeled by means of London's local description of screening currents in the superconductor, returning good fitting of the experimental data and suggesting that interstitial impurities layers with diffusion length of the order to tens of nanometers can mitigate high-field Q-slope.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Possible unconventional order parameter in single crystals of SrPt 3 P superconductor

Here, anisotropic properties of single crystals of SrPt 3 P were studied using London penetration depth and electrical resistivity measurements. The upper critical field, $H_{c2}(T)$, was determined from four-probe electrical resistivity measurements for three orthogonal directions of a magnetic field with respect to the crystal. The London penetration depth, $λ(T)$, was determined from the magnetic susceptibility of the Meissner–London state measured using a tunnel-diode resonator technique. Whereas $H_{c2}(T)$ and the normal-state $ρ(T)$ are practically identical for all three magnetic field orientations, the London penetration depth shows significant unidirectional anisotropy. The low-temperature $λ(T)$ is exponentially attenuated when a small excitation radiofrequency magnetic field, $H_{rf}$, is applied along the c"-direction, in which case screening currents flow in the a"b"-plane, while for the other two orientations, $H_{rf}$∥ a" and $H_{rf}$ ∥ b", the London penetration depth shows a much stronger, $λ(T)$ ~ T 2 , variation. Such unusual and contrasting behavior of the two anisotropies, $γ_{H}$(T) = $H_{c2}$/$H_{c2,c}$ = $ξ_{ab}$/$ξ_{c}$ and $γ_{λ}$(T) = $λ_{c}$\$λ_{ab'}$, imposes significant constraints on the possible order parameter. Although our measurements are insufficient to derive conclusively the superconducting gap anisotropy, the order parameter with two point nodes and a modulation in the perpendicular direction is qualitatively consistent with the experimental observations.

anisotropic superconducting gap↗
DOE OSTI2022

Influence of twist pitch on hysteretic losses and transport J c in overpressure processed high J c Bi-2212 round wires

Abstract Bi-2212 is the only high field, high-temperature superconductor (HTS) available in the macroscopically isotropic, multifilament high J c round wire (RW) form capable of generating high uniformity fields with minimum-screening current errors. However, the heat treatment that enables impressively high J c (4.2 K, 30 T) values that can attain ∼5000 A mm −2 also produces significant filament bonding (bridging). Filament bridging appears to significantly enhance hysteretic losses of the filaments themselves by coupling neighboring, nominally independent filaments, enabling shielding currents to flow across multiple filaments as though they were one filament of much larger diameter. Wire twisting can be employed to reduce filament-to-filament eddy current coupling losses due to induced currents flowing across the matrix, but twisting is less effective in reducing increased losses from bridging. Here, we compare the twist-pitch dependence of the losses of overpressure processed (OP) high J c Bi-2212 RWs with partially bridged filaments to those found in OP Bi-2212 RWs with discrete, not-bridged filaments. We show that filament sub-bundles in standard, partially-bridged wires that have some superconducting connections between filaments can exhibit significant coupling (much larger effective filament diameter), but twisting still reduces their hysteretic losses to values close to or below the ITER Nb 3 Sn wire loss specification, even though Bi-2212 wires have significantly larger J c values. Although it has been reported that twisting can reduce wire J c by damaging filaments, we found no reduction in transport J c , even for nominal twist pitches of 12 mm in 0.8 mm diameter wires. Evaluation of more-recent, higher J c Engi-Mat powder wires showed that their reduced filament bridging and improved longitudinal connectivity significantly improved transport J c and reduced the J c normalized losses, signaling that J c can be further improved without commensurate increase in losses. This important result strengthens the argument for production of high field, low loss HTS magnets made with Bi-2212 RWs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The Frequency Shift and $Q$ of Disordered Superconducting RF Cavities

Niobium superconducting radio-frequency (SRF) cavities for high-energy accelerator applications have been greatly improved in terms of the quality factor $Q$ by techniques such as Nitrogen doping. However, the mechanisms leading to improvement in $Q$ are still not fully understood. Quite recently the SRF group at Fermilab measured anomalies in the frequency shift of N-doped SRF Niobium cavities near the transition temperature. Here we report our theoretical analysis of these results based on the microscopic theory of superconductivity that incorporates anisotropy of the superconducting gap and inhomogeneous disorder in the screening region of the SRF cavities. We are able to account for frequency shift anomalies very close to $T_c$ on the order of fractions of 1 kHz. Our results for the frequency shift and Q are in good agreement with the experimental data reported for all four N-doped Nb SRF cavities by Bafia et al. We also compare our theory with an earlier report on a Nb sample measured at 60 GHz. In addition, we show that the quality factor calculated theoretically has a peak of upper convexity with the largest $Q$ at intermediate levels of disorder. For strong disorder, i.e. the dirty limit, pair breaking in the presence of disorder and screening currents limits the $Q$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Time-dependent Ginzburg-Landau treatment of rf magnetic vortices in superconductors: Vortex semiloops in a spatially nonuniform magnetic field

We apply time-dependent Ginzburg-Landau (TDGL) numerical simulations to study the finite frequency electrodynamics of superconductors subjected to an intense rf magnetic field. Much recent TDGL work has focused on spatially uniform external magnetic fields and largely ignores the Meissner state screening response of the superconductor. In this paper, we solve the TGDL equations for a spatially nonuniform magnetic field created by a point magnetic dipole in the vicinity of a semi-infinite superconductor. A two-domain simulation is performed to accurately capture the effect of the inhomogeneous applied fields and the resulting screening currents. The creation and dynamics of vortex semiloops penetrating deep into the superconductor domain are observed and studied, and the resulting third-harmonic nonlinear response of the sample is calculated. Further, the effect of pointlike defects on vortex semi-loop behavior is also studied. This simulation method will assist our understanding of the limits of superconducting response to intense rf magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Surface Cooper-Pair Spin Waves in Triplet Superconductors

Here, we study the electrodynamics of spin triplet superconductors including dipolar interactions, which give rise to an interplay between the collective spin dynamics of the condensate and orbital Meissner screening currents. Within this theory, we identify a class of spin waves that originate from the coupled dynamics of the spin-symmetry breaking triplet order parameter and the electromagnetic field. In particular, we study magnetostatic spin wave modes that are localized to the sample surface. We show that these surface modes can be excited and detected using experimental techniques such as microwave spin wave resonance spectroscopy or nitrogen-vacancy magnetometry, and propose that the detection of these modes offers a means for the identification of spin triplet superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Microwave microscope studies of trapped vortex dynamics in superconductors

Trapped vortices in superconductors introduce residual resistance in superconducting radio-frequency (SRF) cavities and disrupt the operation of superconducting quantum and digital electronic circuits. Understanding the detailed dynamics of trapped vortices under oscillating magnetic fields is essential for advancing these technologies. We have developed a near-field magnetic microwave microscope to study the dynamics of a limited number of trapped vortices under the probe when stimulated by a localized rf magnetic field. By measuring the local second-harmonic response (𝑃 2⁢f ) at subfemto-Watt levels, we isolate signals exclusively arising from trapped vortices, excluding contributions from surface defects and Meissner screening currents. Toy models of niobium superconductor hosting vortex pinning sites are introduced and studied with time-dependent Ginzburg-Landau (TDGL) simulations of probe/sample interaction to better understand the measured second-harmonic response. The simulation results demonstrate that the second-harmonic response of trapped vortex motion under a localized rf magnetic field shares key features with the experimental data. Here, this measurement technique provides access to vortex dynamics at the micrometer scale, such as depinning events and spatially resolved pinning properties, as demonstrated in measurements on a niobium film with an antidot flux pinning array.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Development and validation of time‐domain 1 H‐NMR relaxometry correlation for high‐throughput phenotyping method for lipid contents of lignocellulosic feedstocks

Abstract The bioenergy crops such as energycane, miscanthus, and sorghum are being genetically modified using state of the art synthetic biotechnology techniques to accumulate energy‐rich molecules such as triacylglycerides (TAGs) in their vegetative cells to enhance their utility for biofuel production. During the initial genetic developmental phase, many hundreds of transgenic phenotypes are produced. The efficiency of the production pipeline requires early and minimally destructive determination of oil content in individuals. Current screening methods require time‐intensive sample preparation and extraction with chemical solvents for each plant tissue. A rapid screen will also be needed for developing industrial extraction as these crops become available. In the present study, we have devised a proton relaxation nuclear magnetic resonance ( 1 H‐NMR) method for single‐step, non‐invasive, and chemical‐free characterization of in‐situ lipids in untreated and pretreated lignocellulosic biomass. The systematic evaluation of NMR relaxation time distribution provided insight into the proton environment associated with the lipids in the biomass. It resolved two distinct lipid‐associated subpopulations of proton nuclei that characterize total in‐situ lipids into bound and free oil based on their “molecular tumbling” rate. The T1T2 correlation spectra also facilitated the resolution of the influence of various pretreatment procedures on the chemical composition of molecular and local 1 H population in each sample. Furthermore, we show that hydrothermally pretreated biomass is suitable for direct NMR analysis unlike dilute acid and alkaline pretreated biomass which needs an additional step for neutralization.

pretreatment↗
DOE OSTI2020

SEDONA SpEctroscopic Detection Of Nerve Agents

Although the threat of a liquid explosive attack on a passenger aircraft has been mitigated by limiting the size of carry-on bottles, highly potent chemicals (e.g., nerve agents) are a very serious threat. A single travel bottle full of such chemicals would cause great harm to many people and create a national security incident disrupting civilian air travel. Current screening methods to detect highly potent chemicals require opening a closed bottle. Experts at Los Alamos National Laboratory have developed SEDONA, a low magnetic field nuclear magnetic resonance (NMR) to detect chemical threats through unopened bottles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Study of surge current effects on solid tantalum capacitors

Results are presented of a 2,000 hour cycled life test program conducted to determine the effect of short term surge current screening on approximately 47 micron f/volt solid tantalum capacitors. The format provides average values and standard deviations of the parameters, capacitance, dissipation factor, and equivalent series resistance at 120 Hz, 1KHz, abd 40 KHz.

Source record↗
NASA NTRS2000

Overexpression of Human Bone Alkaline Phosphatase in Pichia Pastoris

The Pichiapastoris expression system was utilized to produce functionally active human bone alkaline phosphatase in gram quantities. Bone alkaline phosphatase is a key enzyme in bone formation and biomineralization, yet important questions about its structural chemistry and interactions with other cellular enzymes in mineralizing tissues remain unanswered. A soluble form of human bone alkaline phosphatase was constructed by deletion of the 25 amino acid hydrophobic C-terminal region of the encoding cDNA and inserted into the X-33 Pichiapastoris strain. An overexpression system was developed in shake flasks and converted to large-scale fermentation. Alkaline phosphatase was secreted into the medium to a level of 32mgAL when cultured in shake flasks. Enzyme activity was 12U/mg measured by a spectrophotometric assay. Fermentation yielded 880mgAL with enzymatic activity of 968U/mg. Gel electrophoresis analysis indicates that greater than 50% of the total protein in the fermentation is alkaline phosphatase. A purification scheme has been developed using ammonium sulfate precipitation followed by hydrophobic interaction chromatography. We are currently screening crystallization conditions of the purified recombinant protein for subsequent X-ray diffraction analyses. Structural data should provide additional information on the role of alkaline phosphatase in normal bone mineralization and in certain bone mineralization anomalies.

Karr, Laurel↗
NASA NTRS2001

B and F Signal Conditioner Checkout Unit

ATK Thiokol Propulsion, Test Services uses B&F Signal Conditioning units to provide excitation power and shunt calibration information to the data recording systems. Gage measurements such as force, temperature, pressure, strain, etc. are recorded using this equipment. Approximately 2500 reusable instrumentation B&F Signal Conditioning units were purchased over an interval from 1978 to 1988 at a cost of around $1000 each. Through use and over time, the relay contacts on the signal conditioning mode cards have become corroded, resulting in excessive contact resistance. This causes inaccurate and inconsistent calibration data and could jeopardize the test results. These signal conditioning cards are needed for product testing for an estimated five more years, therefore, it is necessary to develop a solution to isolate the malfunctioning units for repair. The current screening method requires Test Area technicians to check cards manually, however the connections and measurements required for this process are inefficient and time consuming. To resolve this problem, funding was approved to design and build two B&F Signal Conditioner Checkout Units. Each unit will allow technicians to test relay contact resistance on signal conditioning mode cards before they are installed for data collection procedures. This tool will allow Test Area to resolve calibration accuracy problems and extend the life of the data acquisition equipment, as well as save troubleshooting time for the technicians.

Magleby, Alyssa↗
NASA NTRS2012

Superconducting Effects in Optimization of Magnetic Penetration Thermometers for X-ray Microcalorimeters

We have made high resolution x-ray microcalorimeters using superconducting MoAu bilayers and Nb meander coils. The temperature sensor is a Magnetic Penetration Thermometer (MPT). Operation is similar to metallic magnetic calorimeters, but instead of the magnetic susceptibility of a paramagnetic alloy, we use the diamagnetic response of the superconducting MoAu to sense temperature changes in an x-ray absorber. Flux-temperature responsivtty can be large for small sensor heat capacity, with enough dynamic range for applications. We find models of observed flux-temperature curves require several effects to explain flux penetration or expulsion in the microscopic devices. The superconductor is non-local, with large coherence length and weak pinning of flux. At lowest temperatures, behavior is dominated by screening currents that vary as a result of the temperature dependence of the magnetic penetration depth, modified by the effect of the nonuniformity of the applied field occurring on a scale comparable to the coherence length. In the temperature regime where responslvity is greatest, spadal variations in the order parameter become important: both local variations as flux enters/leaves the film and an intermediate state is formed, and globally as changing stability of the electrical circuit creates a Meissner transition and flux is expelled/penetrates to minimize free energy.

Stevenson, Thomas R.↗
NASA NTRS2011

Magnetic Penetration Effects in Small Superconducting Devices

The temperature dependent behavior of a superconducting body in an applied magnetic field involves flux penetration/expulsion both from screening currents (within a magnetic penetration depth) and variations in the superconducting order parameter (locally to form vortices or a mixed state, or globally in the Meissner effect). The temperature dependence of the magnetic penetration depth, in particular, has been used to make highly sensitive macroscopic thermometers. For the microscopic device volumes required in sensitive low temperature photon detectors, properties of actual thin film materials, non-uniformity of applied magnetic fields, and the influence of measurement circuit dynamics are complicating factors. We discuss the various penetration effects as demonstrated in a particularly promising combination of material and geometry that we have used to make sensitive x-ray microcalorimeters.

Stevenson, T. R.↗