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At least 181 records · Page 10

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DOE OSTI2021

Naegleria fowleri: Protein structures to facilitate drug discovery for the deadly, pathogenic free-living amoeba

Naegleria fowleri is a pathogenic, thermophilic, free-living amoeba which causes primary amebic meningoencephalitis (PAM). Penetrating the olfactory mucosa, the brain-eating amoeba travels along the olfactory nerves, burrowing through the cribriform plate to its destination: the brain’s frontal lobes. The amoeba thrives in warm, freshwater environments, with peak infection rates in the summer months and has a mortality rate of approximately 97%. A major contributor to the pathogen’s high mortality is the lack of sensitivity of N . fowleri to current drug therapies, even in the face of combination-drug therapy. To enable rational drug discovery and design efforts we have pursued protein production and crystallography-based structure determination efforts for likely drug targets from N . fowleri . The genes were selected if they had homology to drug targets listed in Drug Bank or were nominated by primary investigators engaged in N . fowleri research. In 2017, 178 N . fowleri protein targets were queued to the Seattle Structural Genomics Center of Infectious Disease (SSGCID) pipeline, and to date 89 soluble recombinant proteins and 19 unique target structures have been produced. Many of the new protein structures are potential drug targets and contain structural differences compared to their human homologs, which could allow for the development of pathogen-specific inhibitors. Five of the structures were analyzed in more detail, and four of five show promise that selective inhibitors of the active site could be found. The 19 solved crystal structures build a foundation for future work in combating this devastating disease by encouraging further investigation to stimulate drug discovery for this neglected pathogen.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2002

The Long-term Light Curves of X-ray Binaries Contain Simultaneous Periodic and Random Components

LMC X-3 and Cyg X-2 show large amplitude X-ray fluctuations that have been attributed to a warped accretion disk. Cyg X-3 displays high amplitude, apparently non-periodic oscillations. We reanalyze these systems using RXTE ASM data and time-frequency decomposition techniques. We find that the long-term variations in Cyg X-2 can be completely characterized by excursions whose durations are integer multiples of the orbital period, including one essentially identical to the reported "period" of 78 days. Cyg X-3 can be characterized in terms of integer multiples of a 71-day fundamental period unrelated to the 4.8 day orbital period, but suggestively close to the approximately equal to greater than 60 day reported precession period of the relativistic jet inferred from recent radio observations. The long-term excursions of LMC X-3 are related to each other by rational fractions, suggesting the characteristic time scale is 10.594 days, shorter than any observed excursion to date. We explore the phase space evolution of the light curves using a natural embedding and find that all three systems possess two rotation centers that organize the phase space trajectories, one of low luminosity and the other of high luminosity. The implications of this repeatable behavior on generic models of accretion disk dynamics and mass transfer variability are explored.

White, Nicholas E.↗

DOE OSTI2026

Variability of MHD instabilities in benign termination of high-current runaway electron beams in the JET and DIII-D tokamaks

Benign termination, in which magnetohydrodynamic (MHD) instabilities deconfine runaway electrons (REs) following hydrogenic injections, is a promising strategy for mitigating dangerous RE loads after disruptions. Recent experiments on the Joint European Torus (JET) have explored this scenario at higher pre-disruptive plasma currents than are achievable on other devices, revealing challenges in obtaining benign terminations at I p ≥2.5 MA. This work analyzes the evolution of these high-current RE beams and their terminating MHD events using fast magnetic sensor measurements and EFIT equilibrium reconstructions for approximately 40 JET and 20 DIII-D tokamak discharges. On JET, unsuccessful non-benign terminations occur at low edge safety factor (q edge ≈ 2), and are preceded by intermittent, non-terminating MHD events at higher rational qedge. Trends in the internal inductance I i indicate more peaked RE current profiles in the high-I p non-benign population, which may hinder successful recombination through re-ionization of the companion plasma. In contrast, benign terminations on JET typically occur at higher q edge ≥3 and exhibit less peaked RE current profiles. DIII-D displays a broader range of terminating edge safety factors, again correlated with the measured values. Across both tokamaks, the RE current peaking is therefore found to determine which MHD instability boundary is encountered, a result confirmed by linear resistive MHD modeling with the CASTOR3D code. Measured growth rates are similar for benign and non-benign cases, indicating that ideal MHD timescales at low density after hydrogenic injection do not alone explain efficient RE deconfinement. Instead, non-benign cases are most readily characterized by their comparably lower overall MHD perturbation amplitudes δB. These observations suggest that the interplay between ideal and resistive dynamics governs the termination process, with implications for extrapolating benign RE termination to high-I p reactor scenarios.

MHD instabilities↗

NASA NTRS1979

A definition of the degree of controllability - A criterion for actuator placement

The unsolved problem of how to control the attitude and shape of future very large flexible satellite structures represents a challenging problem for modern control theory. One aspect of this problem is the question of how to choose the number and locations throughout the spacecraft of the control system actuators. Starting from basic physical considerations, this paper develops a concept of the degree of controllability of a control system, and then develops numerical methods to generate approximate values of the degree of controllability for any spacecraft. These results offer the control system designer a tool which allows him to rank the effectiveness of alternative actuator distributions, and hence to choose the actuator locations on a rational basis. The degree of controllability is shown to take a particularly simple form when the satellite dynamics equations are in modal form. Examples are provided to illustrate the use of the concept on a simple flexible spacecraft.

C N Viswanathan↗

DOE OSTI2025

A dual promotional effect of doping tantalum (Ta) in atomically dispersed Ru/CeO 2 catalyst toward CO 2 methanation: Enhanced associative adsorption of CO 2 and activation of H 2

Precisely controlling the product selectivity in CO 2 hydrogenation through rational catalyst design presents a promising approach to mitigate environmental and energy-related challenges, though it remains a significant scientific hurdle. Herein, the CH 4 selectivity of 0.5 wt% Ru loaded catalysts at 250 °C was effectively shifted from approximately 35 % to 100 % through the incorporation of Ta dopant into the CeO 2 support. The EXAFS spectra in conjunction with CO DRIFTS experiment indicated the presence of atomically dispersed Ru particles anchored on the Ta-doped CeO 2 surface. A higher oxidized CeO 2 surface was evidenced in the presence of Ta dopant. The presence of Ta dopant also improved the dispersion of Ru species and their interaction with the support. Most importantly, the Ru/Ta-CeO 2 catalyst exhibited a pronounced capacity for associative CO 2 -adsorption under atmospheric pressure at 50 °C. An improved H 2 activation was also observed under CO 2 hydrogenation conditions. This novel finding of the dual promotional effect of Ta carries a significant impact in the field of CO 2 capture and utilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A unified understanding of minimum lattice thermal conductivity

Here, we propose a first-principles model of minimum lattice thermal conductivity ($κ^{min}_L$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic compounds and find a universal behavior of $κ^{min}_L$ in crystals in the high-temperature limit: The isotropically averaged $κ^{min}_L$ is independent of structural complexity and bounded within a range from ~0.1 to ~2.6 W/(m K), in striking contrast to the conventional phonon gas model which predicts no lower bound. We unveil the underlying physics by showing that for a given parent compound, $κ^{min}_L$ is bounded from below by a value that is approximately insensitive to disorder, but the relative importance of different heat transport channels (phonon gas versus diffuson) depends strongly on the degree of disorder. Moreover, we propose that the diffuson-dominated $κ^{min}_L$ in complex and disordered compounds might be effectively approximated by the phonon gas model for an ordered compound by averaging out disorder and applying phonon unfolding. With these insights, we further bridge the knowledge gap between our model and the well-known Cahill–Watson–Pohl (CWP) model, rationalizing the successes and limitations of the CWP model in the absence of heat transfer mediated by diffusons. Finally, we construct graph network and random forest machine learning models to extend our predictions to all compounds within the Inorganic Crystal Structure Database (ICSD), which were validated against thermoelectric materials possessing experimentally measured ultralow κ L . Our work offers a unified understanding of $κ^{min}_L$, which can guide the rational engineering of materials to achieve .

42 ENGINEERING↗

NASA NTRS1989

Monte Carlo turbulence simulation for Shuttle reentry studies

A realistic model for the Space Shuttle reentry which will permit more rational selection of the reaction control fuel redlines than did the current turbulence model, is described, with special attention given to the turbulence simulation difference equations, which are revised in this paper. The difference equations for the third-order approximation are presented for both the longitudinal turbulence and the transverse turbulence equations. Each set of equations can be used to generate a probability distribution of fuel remaining at landing.

Campbell, Warren C.↗

DOE OSTI2020

Implications of the fractional charge of hydroxide at the electrochemical interface

Rational design of materials that efficiently convert electrical energy into chemical bonds will ultimately depend on a thorough understanding of the electrochemical interface at the atomic level. Towards this goal, the use of density functional theory (DFT) at the generalized gradient approximation (GGA) level has been applied widely in the past 15 years. In the calculation of electrochemical reaction energetics using GGA-DFT, it is frequently implicitly assumed that ions in the Helmholtz plane have unit charge. However, the ion charge is observed to be fractional near the interface through both a capacitor model and through Bader charge partitioning. In this work, we show that this spurious charge transfer can be effectively mitigated by continuum charging of the electrolyte. Finally, we show that, similar to hydronium, the observed fractional charge of hydroxide is not due to a GGA level self-interaction error, as the partial charge is observed even when using hybrid level exchange–correlation functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Theoretical investigation of surface chemical reactivity of compositionally disordered multi-metallic alloys

Alloys are widely used in both academic and industrial research as heterogeneous catalysts for accelerating technologically important reactions ranging from hydrocarbon reforming, selective hydrogenation, to electrochemical reactions involving hydrogen and oxygen that are fundamental and indispensable to a sustainable future energy infrastructure. Most basic catalysis research has been limited to combinations of two elements that are usually ordered in some manner at the nanoscale because doing so allows observable results to be easily rationalized. It however leaves a huge material space consisting of multi metallic, compositionally disordered alloys unexplored. This research demonstrates a viable theoretical approach combining different types of first principles calculations (including Green’s function-based Korringa–Kohn–Rostoker coherent potential approximation (KKR–CPA) and planewave-based density functional theory) to enable the surface chemical reactivity of compositionally complex alloy surfaces to be investigated. We demonstrate the approach by investigating hydrogen adsorption and evolution on two types of compositionally disordered alloys: a quaternary CoCrFeNi high-entropy alloy, and binary Pt-3d base metal alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Generating grids directly on CAD database surfaces using a parametric evaluator approach

A very important, but often overlooked step in grid generation is acquiring a suitable geometry definition of the vehicle to be analyzed. In the past, geometry was usually obtained by generating a number of cross-sections of each component. A number of recent efforts have focussed on non-uniform rational B-spline surfaces (NURBS) to provide as single type of analytic surface to deal with inside the grid generator. This approach has required the development of tools to read other types of surfaces and convert them, either exactly or by approximation, into a NURBS surface. This paper describes a more generic parametric evaluator approach, which does not rely on a particular surface type internal to the grid generation system and is less restrictive in the number of surface types that can be represented exactly. This approach has been implemented in the McDonnell Douglas grid generation system, MACGS, and offers direct access to all types of surfaces from a Unigraphics part file.

Gatzhe, Timothy D.↗

DOE OSTI2025

A highly active Burkholderia polyketoacyl-CoA thiolase for production of triacetic acid lactone

Triacetic acid lactone (TAL) is a versatile platform chemical traditionally biosynthesized via decarboxylative Claisen condensation by 2-pyrone synthase. However, this route is limited by poor efficiency and dependence on malonyl-CoA. Here, we show that non-decarboxylative Claisen condensation by polyketoacyl-CoA thiolases offers a more efficient alternative. Through mining homologs of a previously reported enzyme from Cupriavidus necator, we identify five thiolases with TAL production activity. One candidate, BktBbr from Burkholderia sp. RF2-non_BP3, exhibits approximately 30-fold higher activity in vitro and supports 30-fold higher TAL titers in Escherichia coli compared to the original enzyme. Fed-batch fermentation achieves titers up to 2.8 g L⁻¹. Structural analysis of BktBbr co-crystallized with CoA esters guides rational engineering to further enhance performance. Our discovery of a highly active thiolase establishes an alternative enzymatic route to produce TAL efficiently, providing a scalable foundation for sustainable biomanufacturing.

Wang, Zilong [Joint BioEnergy Institute (JBEI), Em↗

DOE OSTI2024

Rational design of efficient defect-based quantum emitters

Single-photon emitters are an essential component of quantum networks, and defects or impurities in semiconductors are a promising platform to realize such quantum emitters. Here, we present a model that encapsulates the essential physics of coupling to phonons, which governs the behavior of real single-photon emitters, and critically evaluate several approximations that are commonly utilized. Emission in the telecom wavelength range is highly desirable, but our model shows that nonradiative processes are greatly enhanced at these low photon energies, leading to a decrease in efficiency. Our results suggest that reducing the phonon frequency is a fruitful avenue to enhance the efficiency.

Optics↗

DOE OSTI2021

Identifying the microtearing modes in the pedestal of DIII-D H-modes using gyrokinetic simulations

Recent evidence points toward the microtearing mode (MTM) as an important fluctuation in the H-mode pedestal for anomalous electron heat transport. A study of the instabilities in the pedestal region carried out using gyrokinetic simulations to model an ELMy H-mode DIII-D discharge (USN configuration, 1.4 MA plasma current, and 3 MW heating power) is presented. The simulations produce MTMs, identified by predominantly electromagnetic heat flux, small particle flux, and a substantial degree of tearing parity. The magnetic spectrogram from Mirnov coils exhibits three distinct frequency bands—two narrow bands at lower frequency (~35–55 kHz and ~70–105 kHz) and a broader band at higher frequency (~300–500 kHz). Global linear GENE simulations produce MTMs that are centered at the peak of the ω* profile and correspond closely with the bands in the spectrogram. The three distinctive frequency bands can be understood from the basic physical mechanisms underlying the instabilities. For example (i) instability of certain toroidal mode numbers (n) is controlled by the alignment of their rational surfaces with the peak in the ω* profile, and (ii) MTM instabilities in the lower n bands are the conventional collisional slab MTM, whereas the higher n band depends on curvature drive. While many features of the modes can be captured with the local approximation, a global treatment is necessary to quantitatively reproduce the detailed band gaps of the low-n fluctuations. Notably, the transport signatures of the MTM are consistent with careful edge modeling by SOLPS.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Effects of Strain and Strain Rate on Dynamic Grain Growth and Subgrain Evolution During Plastic Deformation of an Interstitial-Free Steel at 850 ° C

Here, the effects of strain and strain rate on dynamic grain growth (DGG) and subgrain evolution are reported for an interstitial-free steel deformed at 850 ° C. Microstructures produced during tension tests at true-strain rates of 10 -4 and to 10 -3 s -1 true strains ranging from 0.02 to 0.2 were preserved following deformation. These were characterized using electron backscatter diffraction (EBSD), including the application of spherical harmonic transform indexing to produce high-angular-resolution EBSD (HR-EBSD) data. HR-EBSD data resolved the small misorientation angles of subgrain boundaries while imaging much larger data fields than possible with previously available techniques. The resulting data confirmed that steady-state flow stress is inversely proportional to the average subgrain size and that subgrain boundary misorientation angle increases with strain. The following new observations are reported. The rate of DGG increased with respect to time but decreased with respect to strain as strain rate increased. This behavior is rationalized through a simple model using separate rate parameters for the effects of time and strain. Subgrain size was not constant during steady-state deformation, but decreased slowly with increasing strain. Subgrain size distributions and subgrain boundary misorientation angle distributions were measured, and both remained approximately log-normal during steady-state deformation. Subgrain evolution demonstrated no dependence on parent grain size, crystallographic orientation, or Taylor factor. These new data suggest that steady-state flow stress is more likely controlled by the dislocation density internal to subgrains than by the spacing between subgrain boundaries.

dynamic grain growth↗

NASA NTRS1984

The solidification of monotectic alloys - Microstructures and phase spacings

The microstructures of directionally grown monotectic alloys in metallic and organic systems fall into two categories those which can form aligned fibrous composite structures with even phase spacings and fiber sections, and those in which the phase distribution is coarser and less regular. This division appears to relate to the form of the phase diagram and has been rationalized by Cahn (1977, 1979) in terms of the relative surface energies between solid and two liquids to give steady state or nonsteady state profiles. The transition in growth behavior occurs when the ratio of the monotectic temperature to that of the upper consolute temperature is approximately 0.9. Differences in phase spacings between a range of monotectic and eutectic systems are discussed in terms of the expected growth interface shapes and the factors which will influence them.

Grugel, R. N.↗

NASA NTRS1992

Preliminary dynamic tests of a flight-type ejector

A thrust augmenting ejector was tested to provide experimental data to assist in the assessment of theoretical models to predict duct and ejector fluid-dynamic characteristics. Eleven full-scale thrust augmenting ejector tests were conducted in which a rapid increase in the ejector nozzle pressure ratio was effected through a unique facility, bypass/burst-disk subsystem. The present work examines two cases representative of the test performance window. In the first case, the primary nozzle pressure ration (NPR) increased 36 percent from one unchoked (NPR = 1.29) primary flow condition to another (NPR = 1.75) over a 0.15 second interval. The second case involves choked primary flow conditions, where a 17 percent increase in primary nozzle flowrate (from NPR = 2.35 to NPR = 2.77) occurred over approximately 0.1 seconds. Although the real-time signal measurements support qualitative remarks on ejector performance, extracting quantitative ejector dynamic response was impeded by excessive aerodynamic noise and thrust stand dynamic (resonance) characteristics. It does appear, however, that a quasi-steady performance assumption is valid for this model with primary nozzle pressure increased on the order of 50 lb(sub f)/s. Transient signal treatment of the present dataset is discussed and initial interpretations of the results are compared with theoretical predictions for a similar Short Takeoff and Vertical Landing (STOVL) ejector model.

Drummond, Colin K.↗

NASA NTRS1992

Preliminary dynamic tests of a flight-type ejector

Drummond, Colin K.↗

NASA NTRS1994

A Method of Poisson's Ration Imaging Within a Material Part

The present invention is directed to a method of displaying the Poisson's ratio image of a material part. In the present invention, longitudinal data is produced using a longitudinal wave transducer and shear wave data is produced using a shear wave transducer. The respective data is then used to calculate the Poisson's ratio for the entire material part. The Poisson's ratio approximations are then used to display the data.

Roth, Don J.↗