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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Deciphering the evolution of flavin-dependent monooxygenase stereoselectivity using ancestral sequence reconstruction

Controlling the selectivity of a reaction is critical for target-oriented synthesis. Accessing complementary selectivity profiles enables divergent synthetic strategies, but is challenging to achieve in biocatalytic reactions given enzymes’ innate preferences of a single selectivity. Thus, it is critical to understand the structural features that control selectivity in biocatalytic reactions to achieve tunable selectivity. Here, we investigate the structural features that control the stereoselectivity in an oxidative dearomatization reaction that is key to making azaphilone natural products. Crystal structures of enantiocomplementary biocatalysts guided the development of multiple hypotheses centered on the structural features that control the stereochemical outcome of the reaction; however, in many cases, direct substitutions of active site residues in natural proteins led to inactive enzymes. Ancestral sequence reconstruction (ASR) and resurrection were employed as an alternative strategy to probe the impact of each residue on the stereochemical outcome of the dearomatization reaction. These studies suggest that two mechanisms are active in controlling the stereochemical outcome of the oxidative dearomatization reaction: one involving multiple active site residues in AzaH and the other dominated by a single Phe to Tyr switch in TropB and AfoD. Moreover, this study suggests that the flavin-dependent monooxygenases (FDMOs) adopt simple and flexible strategies to control stereoselectivity, which has led to stereocomplementary azaphilone natural products produced by fungi. This paradigm of combining ASR and resurrection with mutational and computational studies showcases sets of tools for understanding enzyme mechanisms and provides a solid foundation for future protein engineering efforts.

Science & Technology - Other Topics↗
DOE OSTI2016

Synthesis and characterization of 2-hydroxy-pyridine modified Group 4 alkoxides

Here, the reaction of Group 4 metal alkoxides ([M(OR) 4 ]) with the potentially bidentate ligand, 2-hydroxy-pyridine (2-HO-(NC 5 H 4 ) or H-PyO), led to the isolation of a family of compounds. The products isolated from the reaction of [M(OR) 4 ] [where M = Ti, Zr, or Hf; OR = OPri (OCH(CH 3 ) 2 ), OBut (OC(CH3)3), or ONep (OCH2C(CH3)3] under a variety of stoichiometries with H-PyO were identified by single crystal X-ray diffraction as [(OPr i ) 2 (PyO-κ 2 (O,N))Ti(μ-OPr i )] 2 , [(ONep) 2 Ti(μ(O)-PyO-κ 2 (O,N)) 2 (μ-ONep)Ti(ONep)3], [(ONep) 2 Ti(μ(O)-PyO-κ 2 (O,N))(η 1 (N),μ(O)-PyO)(μ-O)Ti(ONep) 2 ] 2 , [H][(PyO-κ 2 (O,N))(η 1 (O)-PyO)Ti(ONep) 3 ], [(OR) 2 Zr(μ(O)-PyO-κ 2 (O,N)) 2 (μ-OR)Zr(OR) 3 ] (OR = OBu t , ONep), [(OR) 2 Zr(μ(O,N)-PyO-κ 2 (O,N)) 2 (μ(O,N)-PyO)Zr(OR) 3 ] (OR = OBu t , ONep), [[(OBu t ) 2 Zr(μ(O)-PyO-(κ 2 (N,O))(μ(O,N)-PyO) 2 Zr(OBut)](μ 3 -O)] 2 , [[(ONep)(PyO-κ 2 (N,O))Zr(μ(O,N)-PyO-κ 2 (N,O)) 2 (μ(O)-PyO-κ2(N,O))Zr(ONep)](μ3-O)] 2 , [(OBut)(PyO-κ 2 (O,N))Zr(μ(O)-PyO-κ 2 (O,N)) 2 ((μ(O,N)-PyO)Zr(OBu t ) 3 ], [(OBu t )2Hf(μ(O)-PyO-κ 2 (N,O)) 2 (μ-OBut)Hf(OBut) 3 ], [(OR) 2 M(μ(O)-PyO-κ 2 (N,O)) 2 (μ(O,N)-PyO)M(OR) 3 ] (OR = OBu t , ONep), and [(ONep) 3 Hf(μ-ONep)(η 1 (N),μ(O)-PyO)] 2 Hf(ONep) 2 ·tol. The structural diversity of the binding modes of the PyO led to a number of novel structure types in comparison to other pyridine alkoxy derivatives. The majority of compounds adopt a dinuclear arrangement but oxo-based tetra-, tri-, and monomers were observed as well. Compounds 1–12 were further characterized using a variety of analytical techniques including Fourier Transform Infrared Spectroscopy, elemental analysis, and multinuclear NMR spectroscopy.

2-hydroxy pyridine↗
DOE OSTI2026

A Statistician’s Overview of Physics-Informed Neural Networks for Spatio-Temporal Data

The recent success of deep neural network models with physical constraints (so-called, Physics-Informed Neural Networks, PINNs) has led to renewed interest in the incorporation of mechanistic information in predictive models. Statisticians and others have long been interested in this problem, which has led to several practical and innovative solutions dating back decades. In this overview, we focus on the problem of data-driven prediction and inference of dynamic spatio-temporal processes that include mechanistic information, such as would be available from partial differential equations, with a strong focus on the quantification of uncertainty associated with data, process, and parameters. Here, we give a brief review of several paradigms and focus our attention on Bayesian implementations given they naturally accommodate uncertainty quantification. We then show that it is straight-forward to include the Bayesian PINN (B-PINN) within the Bayesian hierarchical model (BHM) framework that has long been considered for modeling dynamic spatio-temporal processes. Such a BHM-PINN is illustrated via a simulation study in which a latent nonlinear Burgers’ equation PDE governs the dynamics of Poisson distributed spatio-temporal data. Supplementary materials for this article are available online, including a standardized description of the materials available for reproducing the work.

Bayesian↗
DOE OSTI2014

New Particle Formation and Growth in an Isoprene-Dominated Ozark Forest: From Sub-5 nm to CCN-Active Sizes

Particle Investigations at a Northern Ozarks Tower: NOx, Oxidant, Isoprene Research (PINOT-NOIR) were conducted in a Missouri forest dominated by isoprene emissions, from May to October 2012. This study presents results of new particle formation (NPF) and the growth of new particles to cloud condensation nuclei (CCN)-active sizes (~100 nm) observed from this field campaign. The measured sub-5 nm particles were up to ~20000 cm-3 during a typical NPF event. Nucleation rates J1 were relatively high (11.0±10.6 cm-3s-1), and one order of magnitude higher than formation rates of 5 nm particles (J5). Sub-5 nm particle events were observed on 64% of the measurement days, with a high preference in biogenic volatile organic compounds (BVOCs)- and SO2-poor northwesterly (90%) air masses than in BVOCs-rich southerly air masses (13%). About 80% of sub-5 nm particle events led to the further growth. While high temperatures and high aerosol loadings in the southerly air masses were not favorable for nucleation, high BVOCs in the southerly air masses facilitated the growth of new particles to CCN-active sizes. In overall, 0.4-9.4% of the sub-5 nm particles grew to CCN-active sizes within a NPF event. During a regional NPF event period that took place consecutively over several days, concentrations of CCN size particles increased by a factor of 5 in average. This enhanced production of CCN particles from new particles was commonly observed during all 13 regional NPF events observed during the campaign.

cloud condensation nuclei, isoprene, BVOC↗
DOE OSTI2021

Radium Dial Workers: Back to the Future

This report reviews the history of the radium dial workers in the United States, summarizes the scientific progress made since the last evaluation in the early 1990s, and discusses current progress in updating the epidemiologic cohort and applying new dosimetric models for radiation risk assessment. The discoveries of radiation and radioactivity led quickly to medical and commercial applications at the turn of the 20th century, including the development of radioluminescent paint, made by combining radium with phosphorescent material and adhesive. Workers involved with the painting of dials and instruments included painters, handlers, ancillary workers, and chemists who fabricated the paint. Dial painters were primarily women and, prior to the mid to late 1920s, would use their lips to give the brush a fine point, resulting in high intakes of radium. The tragic experience of the dial painters had a significant impact on industrial safety standards, including protection measures taken during the Manhattan Project. The dial workers study has formed the basis for radiation protection standards for intakes of radionuclides by workers and the public. The mortality experience of 3,276 radium dial painters and handlers employed between 1913-1949 is being determined through 2019. The last epidemiologic follow-up was 30 years ago when most of these workers were still alive. Nearly 65% were born before 1920, 37.5% were teenagers when first hired, and nearly 50% were hired before 1930 when the habit of placing brushes in mouths essentially stopped. Comprehensive dose reconstruction techniques are being applied to estimate organ doses for each worker related to the intake of 226Ra, 228Ra, and associated photon exposures. Time dependent dose-response analyses will estimate lifetime risks for specific causes of death. The study of radium dial workers is part of the Million Person Study of low-dose health effects that is designed to evaluate radiation risks among healthy American workers and veterans. Despite being one of the most important and influential radiation effects studies ever conducted, shifting programmatic responsibilities and declining funding led to the termination of the radium program of studies in the early 1990s. Renewed interest and opportunity have arisen. With scientific progress made in dosimetric methodology and models, the ability to perform a study over the entire life span, and the potential applicability to other scenarios such as medicine, environmental contamination and space exploration, the radium dial workers have once again come to the forefront.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

The history and outlook for seismic monitoring of nuclear explosions in the context of the Comprehensive Nuclear-Test-Ban Treaty

Modern methods of nuclear-explosion monitoring are vastly more capable than they were when underground nuclear testing began in the late 1950s, in part because a cycle of improvements in explosion monitoring in the 1960–80 period led to improvements in monitoring for earthquakes and other phenomena, which then led to a general growth in monitoring assets that in turn has been applied back to explosion monitoring. Practical experiences in nuclear-explosion monitoring, acquired during the era of active testing prior to finalization of the CTBT text in 1996, laid the basis for monitoring in support of this arms-control initiative. This article elaborates on the future of nuclear-test-monitoring technology, which can build upon an additional and remarkable growth of general monitoring assets that began in the 1990s, largely unrelated to the specifics of nuclear-test monitoring. A new cycle of improvements in earthquake monitoring is likely to improve monitoring for explosions. While it is not easy to quantify the degree of monitoring improvement afforded by such new assets, an example from North Korea indicates the improvement can be substantial.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch

Bacterial riboswitches are non-coding RNA structural elements that direct gene expression in numerous metabolic pathways. The key regulatory roles of riboswitches, and the urgent need for new classes of antibiotics to treat multi-drug resistant bacteria, has led to efforts to develop small-molecules that mimic natural riboswitch ligands to inhibit metabolic pathways and bacterial growth. Recently, we reported the results of a phenotypic screen targeting the riboflavin biosynthesis pathway in the Gram-negative bacteria Escherichia coli that led to the identification of ribocil, a small molecule inhibitor of the flavin mononucleotide (FMN) riboswitch controlling expression of this biosynthetic pathway. Although ribocil is structurally distinct from FMN, ribocil functions as a potent and highly selective synthetic mimic of the natural ligand to repress riboswitch-mediated ribB gene expression and inhibit bacterial growth both in vitro and in vivo. Herein, we expand our analysis of ribocil; including mode of binding in the FMN binding pocket of the riboswitch, mechanisms of resistance and structure-activity relationship guided efforts to generate more potent analogs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

ABRUPT LONGITUDINAL MAGNETIC FIELD CHANGES AND ULTRAVIOLET EMISSIONS ACCOMPANYING SOLAR FLARES

We have used Transition Region and Coronal Explorer 1600 A images and Global Oscillation Network Group (GONG) magnetograms to compare ultraviolet (UV) emissions from the chromosphere to longitudinal magnetic field changes in the photosphere during four X-class solar flares. An abrupt, significant, and persistent change in the magnetic field occurred across more than 10 pixels in the GONG magnetograms for each flare. These magnetic changes lagged the GOES flare start times in all cases, showing that they were consequences and not causes of the flares. Ultraviolet emissions were spatially coincident with the field changes. The UV emissions tended to lag the GOES start times for the flares and led the changes in the magnetic field in all pixels except one. The UV emissions led the photospheric field changes by 4 minutes on average with the longest lead being 9 minutes; however, the UV emissions continued for tens of minutes, and more than an hour in some cases, after the field changes were complete. The observations are consistent with the picture in which an Alfven wave from the field reconnection site in the corona propagates field changes outward in all directions near the onset of the impulsive phase, including downward through the chromosphere and into the photosphere, causing the photospheric field changes, whereas the chromosphere emits in the UV in the form of flare kernels, ribbons, and sequential chromospheric brightenings during all phases of the flare.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

INITIATION AND ERUPTION PROCESS OF MAGNETIC FLUX ROPE FROM SOLAR ACTIVE REGION NOAA 11719 TO EARTH-DIRECTED CME

An eruption event launched from the solar active region (AR) NOAA 11719 is investigated based on coronal EUV observations and photospheric magnetic field measurements obtained from the Solar Dynamic Observatory. The AR consists of a filament channel originating from a major sunspot and its south section is associated with an inverse-S sigmoidal system as observed in Atmospheric Imaging Assembly passbands. We regard the sigmoid as the main body of the flux rope (FR). There also exists a twisted flux bundle crossing over this FR. This overlying flux bundle transforms in shape similar to kink-rise evolution, which corresponds with the rise motion of the FR. The emission measure and temperature along the FR exhibits an increasing trend with its rising motion, indicating reconnection in the thinning current sheet underneath the FR. Net magnetic flux of the AR, evaluated at north and south polarities, showed decreasing behavior whereas the net current in these fluxes exhibits an increasing trend. Because the negative (positive) flux has a dominant positive (negative) current, the chirality of AR flux system is likely negative (left handed) in order to be consistent with the chirality of inverse S-sigmoidal FR. This analysis of magnetic fields of the source AR suggests that the cancelling fluxes are prime factors of the monotonous twisting of the FR system, reaching to a critical state to trigger kink instability and rise motion. This rise motion may have led to the onset of the torus instability, resulting in an Earth-directed coronal mass ejection, and the progressive reconnection in the thinning current sheet beneath the rising FR led to the M6.5 flare.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Alcator C-Mod: research in support of ITER and steps beyond

This paper presents an overview of recent highlights from research on Alcator C-Mod. Significant progress has been made across all research areas over the last two years, with particular emphasis on divertor physics and power handling, plasma–material interaction studies, edge localized mode-suppressed pedestal dynamics, core transport and turbulence, and RF heating and current drive utilizing ion cyclotron and lower hybrid tools. Specific results of particular relevance to ITER include: inner wall SOL transport studies that have led, together with results from other experiments, to the change of the detailed shape of the inner wall in ITER; runaway electron studies showing that the critical electric field required for runaway generation is much higher than predicted from collisional theory; core tungsten impurity transport studies reveal that tungsten accumulation is naturally avoided in typical C-Mod conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

BL LAC CANDIDATES FOR TeV OBSERVATIONS

BL Lac objects are the most numerous class of extragalactic TeV-detected sources. One of the biggest difficulties in investigating their TeV emission is due to their limited number, since only 47 BL Lac objects are known to be TeV emitters. In this paper, we propose new criteria to select TeV BL Lac candidates based on infrared and X-ray observations. We apply our selection criteria to the BL Lac objects listed in the ROMA-BZCAT catalog, thereby identifying 41 potential TeV emitters. We then perform a search over a more extended sample combining the ROSAT bright source catalog and the WISE all-sky survey, revealing 54 additional candidates for TeV observations. Our investigation also led to a tentative classification of 16 unidentified X-ray sources as BL Lac candidates. This analysis provides new interesting BL Lac targets for future observations with ground-based Cherenkov telescopes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

FORMATION OF N{sub 3}, CH{sub 3}, HCN, AND HNC FROM THE FAR-UV PHOTOLYSIS OF CH{sub 4} IN NITROGEN ICE

The irradiation of pure solid N{sub 2} at 3 K with far-ultraviolet light from a synchrotron produced infrared absorption lines at 1657.7, 1655.6, and 1652.4 cm{sup −1} and an ultraviolet absorption line at 272.0 nm, which are characteristic of the product N{sub 3}. The threshold wavelength at which N{sub 3} was generated was 145.6 ± 2.9 nm, corresponding to an energy of 8.52 ± 0.17 eV. The photolysis of isotopically labeled {sup 15}N{sub 2} at 3 K consistently led to the formation of {sup 15}N{sub 3} with the same threshold wavelength of 145.6 ± 2.9 nm for its formation. The photolysis of CH{sub 4} in nitrogen ice in low concentrations also led to the formation of N{sub 3}, together with CH{sub 3}, HCN, and HNC, with the same threshold wavelength of 145.6 ± 2.9 nm. These results indicate that N{sub 3} radicals may play an important role in the photochemistry of nitrogen ices in astronomical environments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Hydroxylation of ZnO/Cu(1 1 1) inverse catalysts under ambient water vapor and the water–gas shift reaction

The interaction of water vapor with ZnO/CuO x /Cu(1 1 1) surfaces was explored using synchrotron-based ambient pressure x-ray photoelectron spectroscopy (AP-XPS) and density-functional theory (DFT) calculations. Cu(1 1 1) does not dissociate the water molecule. Cleavage of O–H bonds was seen with AP-XPS after depositing ZnO or preparing CuO x on the copper substrate. The findings of DFT calculations show unique behavior for ZnO/CuO x /Cu(1 1 1), not seen on Cu(1 1 1), CuO x /Cu(1 1 1) or ZnO(0 0 0). The ZnO/CuO x /Cu(1 1 1) system binds water quite well and exhibits the lowest energy barrier for O–H bond cleavage. The presence of unsaturated Zn cations in the islands of ZnO led to high chemical reactivity. In order to remove the OH from ZnO/CuO x /Cu(1 1 1) and ZnO/Cu(1 1 1) surfaces, heating to elevated temperatures was necessary. At 500–600 K, a significant coverage of OH groups was still present on the surfaces and did react with CO during the water–gas shift (WGS) process. The final state of the sample depended strongly on the amount of ZnO present on the catalyst surface. For surfaces with a ZnO coverage below 0.3 ML, the adsorption of water did not change the integrity of the ZnO islands. On the other hand, for surfaces with a ZnO coverage above 0.3 ML, a ZnO→Zn x OH transformation was observed. This transformation led to a decrease in the WGS catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Incorporation of Ti in epitaxial Fe2TiO4 thin films

The titanomagnetites (Fe2-xTixO4, x = 1) are a family of reducible spinel-structure oxides of interest for their favorable magnetic, catalytic, and electrical transport properties. To understand the stability of the system during low temperature deposition, epitaxial thin films of Fe2TiO4 were deposited by molecular beam epitaxy on MgO(001) at 250 – 375°C. The homogeneous incorporation of Ti, Fe valence, and film morphology were all found to be strongly dependent on the oxidation conditions at the low substrate temperatures employed. More oxidizing conditions led to phase separation into epitaxial, faceted Fe3O4 and rutile TiO2. Less oxidizing conditions resulted in polycrystalline films that exhibited Ti segregation to the film surface, as well as mixed Fe valence (Fe3+, Fe2+, Fe0). A narrow window of intermediate oxygen partial pressure during deposition yielded nearly homogeneous Ti incorporation and a large fraction of Fe2+. However, these films were poorly crystallized, and no occupation of tetrahedral sites in the spinel lattice by Fe2+ was detected by x-ray magnetic circular dichroism at the Fe L-edge. After vacuum annealing, a small fraction of Fe2+ was found to occupy tetrahedral sites. Comparison of these results with previous work suggests that the restriction of the deposition conditions to low temperature by the MgO substrate limits the incorporation of Ti into the spinel lattice. This work suggests a path towards obtaining stoichiometric, well-crystallized Fe2TiO4 by MBE by utilizing high substrate temperature and low oxygen partial pressure during deposition on temperature-stable substrates.

Kaspar, Tiffany C.↗
DOE OSTI2021

Characterization of mechanical deformation in aluminum by optical second harmonic generation

Second harmonic generation (SHG), a laser-based surface technique, was used to characterize near-surface defect evolution associated with mechanical deformation in 2024-T3 aluminum due to tensile loads. Electron backscatter diffraction (EBSD) measurements were also performed to determine the geometrically necessary dislocation density before and after tensile deformation. Comparison of the EBSD and SHG results found that dislocation density and SHG signal are inversely proportional; tensile deformation in the plastic regime led to an increase in dislocation density and a decrease in SHG response. A similar trend was seen in the SHG results on as-received (unpolished) Al samples; SHG response decreases with extent of plastic deformation. Furthermore, this study suggests that SHG has potential as a nondestructive evaluation technique.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Single crystalline ZnO radial homojunction light-emitting diodes fabricated by metalorganic chemical vapour deposition

ZnO radial p–n junction architecture has the potential for forward-leap of light-emitting diode (LED) technology in terms of higher efficacy and economical production. Here, we report on ZnO radial p–n junction-based light emitting diodes prepared by full metalorganic chemical vapour deposition (MOCVD) with hydrogen-assisted p-type doping approach. The p-type ZnO(P) thin films were prepared by MOCVD with the precursors of dimethylzinc, tert-butanol, and tertiarybutylphosphine. Controlling the precursor flow for dopant results in the systematic change of doping concentration, Hall mobility, and electrical conductivity. Moreover, the approach of hydrogen-assisted phosphorous doping in ZnO expands the understanding of doping behaviour in ZnO. Ultraviolet and visible electroluminescence of ZnO radial p–n junction was demonstrated through a combination of position-controlled nano/microwire and crystalline p-type ZnO(P) radial shell growth on the wires. Lastly, the reported research opens a pathway of realisation of production-compatible ZnO p–n junction LEDs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Impurity transport in the pedestal of H-mode plasmas with resonant magnetic perturbations

Experiments on DIII-D show that resonant magnetic perturbations (RMPs) reduce the impurity confinement time in the H-mode pedestal below that of naturally ELMy plasmas. STRAHL modeling of discharges with aluminum laser blow off (LBO) injection show increased diffusion in the pedestal of H-mode discharges with RMPs. The increased diffusion from the RMPs provides improved impurity control compared to the naturally ELMy discharges and prevents the buildup of impurities near the edge of the plasma. Tungsten LBO injection into discharges with and without RMPs led to striking differences in the evolution of the discharge. The naturally ELMy discharge became ELM free and showed an increase in edge radiation, leading to the eventual radiative collapse of the plasma. Injecting a similar number ofWparticles into discharges with RMPs, either with or without ELMs, led to a measurable accumulation of core W but did not significantly impact the evolution of the discharge. Furthermore, these results indicate that RMPs are beneficial for controlling the buildup of impurities in the pedestal region of the plasma.

60 APPLIED LIFE SCIENCES↗