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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Spatial distribution of radiation damage to crystalline proteins at 25–300 K

Dose-dependent atomic B factors are used to determine the average spatial distribution of radiation damage to crystalline thaumatin and urease. The spatial distribution of radiation damage (assayed by increases in atomic B factors) to thaumatin and urease crystals at temperatures ranging from 25 to 300 K is reported. The nature of the damage changes dramatically at approximately 180 K. Above this temperature the role of solvent diffusion is apparent in thaumatin crystals, as solvent-exposed turns and loops are especially sensitive. In urease, a flap covering the active site is the most sensitive part of the molecule and nearby loops show enhanced sensitivity. Below 180 K sensitivity is correlated with poor local packing, especially in thaumatin. At all temperatures, the component of the damage that is spatially uniform within the unit cell accounts for more than half of the total increase in the atomic B factors and correlates with changes in mosaicity. This component may arise from lattice-level, rather than local, disorder. The effects of primary structure on radiation sensitivity are small compared with those of tertiary structure, local packing, solvent accessibility and crystal contacts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Study of the internal structure, instabilities, and magnetic fields in the dense Z-pinch

Z-pinches are sources of hot dense plasma which generates powerful x-ray bursts and can been applied to various areas of high-energy-density physics (HEDP). The 26-MA Z machine is at the forefront of many of these applications, but important aspects of HEDP have been studied on generators at the 1 MA current level. Recent development of laser diagnostics and upgrade of the Leopard laser at Nevada Terawatt Facility (NTF) give new opportunities for the dense Z-pinch study. The goal of this project is the investigation of the internal structure of the stagnated Z pinch including sub-mm and micron-scale instabilities, plasma dynamics, magnetic fields, and hot spots formation and initiation. New plasma diagnostics will be developed for this project. A 3D structure and instabilities of the pinch will be compared with 3D MHD and spectroscopic modeling and theoretical analysis. The structure and dynamics of stagnated Z pinches has been studied with x-ray self-radiation diagnostics which derive a temperature map of the pinch with a spatial resolution of 70-150 µm. The regular laser diagnostics at 532 nm does not penetrate in the dense pinch due to strong absorption and refraction in trailing plasma. Recent experiments at NTF showed that shadowgraphy at the UV wavelength of 266 nm unfolds a fine structure of the stagnated Z-pinch with unprecedented detail. We propose to develop laser UV diagnostics for Z pinches with a spatial resolution <5 μm to study the small-scale plasma structures, implement two-frame shadowgraphy/interferometry, and develop methods for investigation of strong magnetic fields. New diagnostics will help to understand better basic physical processes in Z pinches. A 3D internal structure of the pinch and characteristic instabilities will be studied in wire arrays with different configurations and compared with 3D MHD simulations and analytical models. Mechanisms of “enhanced heating” of Z-pinch plasma will be studied. Fast dynamics of stagnated plasma will be studied to estimate its contribution to the Doppler broadening of x-ray lines. Development of “necks” and “hot spots” will be studied with high-resolution UV diagnostics, an x-ray streak camera, and x-ray spectroscopy. Laser initiation of hot spots in Z pinches will be tested. A Faraday rotation diagnostic at 266 nm will be applied to 1-10 MG magnetic fields. For magnetic fields B>20 MG, suggested in micropinches, Cotton-Mouton and cutoff diagnostics will be applied. A picosecond optical Kerr shutter will be tested to increase a sensitivity of UV methods for application at multi-MA Z pinches. The proposal is based on the experimental capability of NTF. The Zebra generator produces 1-1.7 MA Z-pinches with electron plasma density of 10 20 -10 21 cm -3 , electron temperature of 0.5-1 keV, and magnetic fields >10 MG. The Leopard laser was upgraded to energy of 90-J at 0.8 ns. This regime will be used for laser initiation of hot spots. A further upgrade to energy of 250-J is suggested for laser-Z-pinch interaction. A picosecond regime will be used for optical gating. A 10-TW Tomcat laser at NTF is available for the high energy UV laser probing of the Z-pinch. Two graduate students will develop new optical and x-ray diagnostics, carry out experiments, and process experimental data. Other students will be involved in the design and fabrication of loads, supporting regular optical and x-ray diagnostics, and data processing. The new plasma diagnostics may be applied to HEDP experiments at NTF and other multi-MA generators. The feasibility of the research plan is based on the experience of the scientific team in Z-pinch plasma physics, laser physics, development of new plasma diagnostics, and the experimental capability of NTF. The experimental group of Dr. V. V. Ivanov (UNR) collaborates with a group for Z pinch MHD modeling of Dr. J. P. Chittenden (Imperial College, London), and theoretical group of Dr. D. D. Ryutov (LLNL). The suggested research ideas are supported by preliminary experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Note: Comparison of grazing incidence small angle x-ray scattering of a titania sponge structure at the beamlines BW4 (DORIS III) and P03 (PETRA III)

Grazing incidence small angle x-ray scattering (GISAXS) is a powerful technique for morphology investigation of nanostructured thin films. GISAXS measurements at the newly installed P03 beamline at the storage ring PETRA III in Hamburg, Germany, are compared to the GISAXS data from the beamline BW4 at the storage ring DORIS III, which had been used extensively for GISAXS investigations in the past. As an example, a titania thin film sponge structure is investigated. Compared to BW4, at beamline P03 the resolution of larger structures is slightly improved and a higher incident flux leads to a factor of 750 in scattered intensity. Therefore, the acquisition time in GISAXS geometry is reduced significantly at beamline P03.

43 PARTICLE ACCELERATORS↗
DOE OSTI2011

COMPLEX STRUCTURE IN CLASS 0 PROTOSTELLAR ENVELOPES. II. KINEMATIC STRUCTURE FROM SINGLE-DISH AND INTERFEROMETRIC MOLECULAR LINE MAPPING

We present a study of dense molecular gas kinematics in 17 nearby protostellar systems using single-dish and interferometric molecular line observations. The non-axisymmetric envelopes around a sample of Class 0/I protostars were mapped in the N{sub 2}H{sup +} (J = 1 {yields} 0) tracer with the IRAM 30 m, CARMA, and Plateau de Bure Interferometer, as well as NH{sub 3} (1,1) with the Very Large Array. The molecular line emission is used to construct line-center velocity and linewidth maps for all sources to examine the kinematic structure in the envelopes on spatial scales from 0.1 pc to {approx}1000 AU. The direction of the large-scale velocity gradients from single-dish mapping is within 45{sup 0} of normal to the outflow axis in more than half the sample. Furthermore, the velocity gradients are often quite substantial, the average being {approx}2.3 km s{sup -1} pc{sup -1}. The interferometric data often reveal small-scale velocity structure, departing from the more gradual large-scale velocity gradients. In some cases, this likely indicates accelerating infall and/or rotational spin-up in the inner envelope; the median velocity gradient from the interferometric data is {approx}10.7 km s{sup -1} pc{sup -1}. In two systems, we detect high-velocity HCO{sup +} (J = 1 {yields} 0) emission inside the highest-velocity N{sub 2}H{sup +} emission. This enables us to study the infall and rotation close to the disk and estimate the central object masses. The velocity fields observed on large and small scales are more complex than would be expected from rotation alone, suggesting that complex envelope structure enables other dynamical processes (i.e., infall) to affect the velocity field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Small Angle Neutron Scattering (SANS) Studies on the Structural Evolution of Pyromellitamide Self-assembled Gels

The kinetics of aggregation of two pyromellitamide gelators; tetrabutyl- (C4) and tetrahexylpyromellitamide (C6), in deuterated cyclohexane has been investigated by small angle neutron scattering (SANS) for up to six days. The purpose of this study was to improve our understanding of how self-assembled gels are formed. Short-term (< 3 hour) time scales revealed multiple phases with the data for the tetrabutylpyromellitamide C4 indicating one dimensional stacking and aggregation corresponding to a multi-fiber braided cluster arrangement that is about 35 Å in diameter. The corresponding tetrahexylpyromellitamide C6 data suggests that the C6 also forms one-dimensional stacks but that these aggregate to a thicker multi-fiber braided cluster that have a diameter of 61.8 Å. Over a longer period of time, the radius, persistence length and contour length all continue to increase in 6 days after cooling. This data suggests that structural changes in self-assembled gels occur over a period exceeding several days and that fairly subtle changes in the structure (e.g. tail-length) can influence the packing of molecules in self-assembled gels on the single-to-few fiber bundle stage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Hyperfine structure of the ground state in muonic-lithium ions

Small intervals of the hyperfine structure of the ground state in the muonic-lithium ions (μe{sub 3}{sup 6,7}Li){sup +} were calculated by perturbation theory in the fine-structure constant and in the electronto- muon mass ratio. Vacuum-polarization, recoil, and nuclear-structure effects and electron vertex corrections were taken into account. The values obtained for the small hyperfine-splitting intervals can be used in a comparison with future experimental data and in tests of quantum electrodynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

In situ probing of structure and deagglomeration of SnO 2 colloids via small-angle X-ray scattering

Transforming dry nanopowders into stable colloidal dispersions remains challenging due to the cohesive forces between the nanoparticles (NPs) which promote agglomeration. Effective dispersion and deagglomeration of these agglomerates is a critical process in the formulation and preparation of nanoparticle-based functional materials via the colloidal route. Understanding the deagglomeration dynamics provides information to improve microstructural quality in various applications by enabling engineering of agglomerate size, structure and morphology. However, the deagglomeration process dynamics with respect to the evolution of the fractal agglomerate structures, particularly for very small NPs, is still poorly understood and requires further investigation. This study employs in situ small-angle X-ray scattering (SAXS) to investigate the sonication-induced deagglomeration of SnO 2 NPs. Electrostatically stabilized SnO 2 colloids with varying primary particle size (6–21 nm) are investigated in a specifically designed in situ cell using synchrotron-based SAXS to study the influence of sonication time and intensity on the nanoscaled agglomerates. Complete structural analysis via SAXS reveals a direct correlation between changes in agglomerate size and structure, size-dependent deagglomeration behavior and a dependence on the overall energy introduced during sonication into the dispersion regardless of the actual power as well as ultrasonic process parameters in case of SnO 2 NPs. The results suggest that control of the dispersion process during ultrasonic deagglomeration results in tailoring agglomerates with respect to size and structure.

Deagglomeration↗
DOE OSTI2011

Formation of sheet plumes, current coils, and helical magnetic fields in a spherical magnetohydrodynamic dynamo

Aiming at understanding of magnetic field generation process in rapidly rotating stars and planets represented by the Earth, computer simulations of magnetohydrodynamic (MHD) dynamo were performed in a rotating spherical shell geometry. Thermal convection and dynamo process with Ekman number of the order of 10{sup -7} were studied. New structures of convection motion, dynamo-generated electrical current, and magnetic field are found. The flow is organized as a set of thin, sheet-like plumes. The current is made of small-scale coil structure with magnetic flux tubes within each of the coil. These flux tubes are connected each other to form a large scale helical magnetic field structure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Isoform-specific monobody inhibitors of small ubiquitin-related modifiers engineered using structure-guided library design

Discriminating closely related molecules remains a major challenge in the engineering of binding proteins and inhibitors. Here we report the development of highly selective inhibitors of small ubiquitin-related modifier (SUMO) family proteins. SUMOylation is involved in the regulation of diverse cellular processes. Functional differences between two major SUMO isoforms in humans, SUMO1 and SUMO2/3, are thought to arise from distinct interactions mediated by each isoform with other proteins containing SUMO-interacting motifs (SIMs). However, the roles of such isoform-specific interactions are largely uncharacterized due in part to the difficulty in generating high-affinity, isoform-specific inhibitors of SUMO/SIM interactions. We first determined the crystal structure of a 'monobody,' a designed binding protein based on the fibronectin type III scaffold, bound to the yeast homolog of SUMO. This structure illustrated a mechanism by which monobodies bind to the highly conserved SIM-binding site while discriminating individual SUMO isoforms. Based on this structure, we designed a SUMO-targeted library from which we obtained monobodies that bound to the SIM-binding site of human SUMO1 with K{sub d} values of approximately 100 nM but bound to SUMO2 400 times more weakly. The monobodies inhibited SUMO1/SIM interactions and, unexpectedly, also inhibited SUMO1 conjugation. These high-affinity and isoform-specific inhibitors will enhance mechanistic and cellular investigations of SUMO biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

The structures of penicillin-binding protein 4 (PBP4) and PBP5 from Enterococci provide structural insights into β-lactam resistance

The final steps of cell-wall biosynthesis in bacteria are carried out by penicillin-binding proteins (PBPs), whose transpeptidase domains form the cross-links in peptidoglycan chains that define the bacterial cell wall. These enzymes are the targets of β-lactam antibiotics, as their inhibition reduces the structural integrity of the cell wall. Bacterial resistance to antibiotics is a rapidly growing concern; however, the structural underpinnings of PBP-derived antibiotic resistance are poorly understood. PBP4 and PBP5 are low-affinity, class B transpeptidases that confer antibiotic resistance to Enterococcus faecalis and Enterococcus faecium, respectively. We report the crystal structures of PBP4 (1.8 Å) and PBP5 (2.7 Å) in their apo and acyl-enzyme complexes with the β-lactams benzylpenicillin, imipenem, and ceftaroline. We found that, although these three β-lactams adopt geometries similar to those observed in other class B PBP structures, there are small, but significant, differences that likely decrease antibiotic efficacy. Further, we also discovered that the N-terminal domain extensions in this class of PBPs undergo large rigid-body rotations without impacting the structure of the catalytic transpeptidase domain. Together, our findings are defining the subtle functional and structural differences in the Enterococcus PBPs that allow them to support transpeptidase activity while also conferring bacterial resistance to antibiotics that function as substrate mimics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

The [N II] Kinematics of R Aquarii

We report a kinematic study of the symbiotic star system R Aqr derived from [N H]lambda 6584 emission observations with a Fabry-Perot imaging spectrometer. The [N II] spatial structure of the R Aqr jet, first observed circa 1977, and surrounding hourglass-shaped nebulosity, due to an explosion approximately 660 years ago, are derived from 41 velocity planes spaced at approximately 12 km/s intervals. Fabry-Perot imagery shows the elliptical nebulosity comprising the waist of the hourglass shell is consistent with a circular ring expanding radially at 55 km/s as seen at an inclination angle, i approximately 70 deg. Fabry-Perot imagery shows the two-sided R Aqr jet is collimated flow in opposite directions. The intensity-velocity structure of the strong NE jet component is shown in contrast to the amorphous SW jet component. We offer a idealized schematic model for the R Aqr jet motion which results in a small-scale helical structure forming around a larger-scale helical path. The implications of such a jet model are discussed. We present a movie showing a side-by-side comparison of the spatial structure of the model and the data as a function of the 41 velocity planes.

Hollis, J. M.↗
DOE OSTI2024

Structural Properties of [N1888][TFSI] Ionic Liquid: A Small Angle Neutron Scattering and Polarizable Molecular Dynamics Study

In this study, we investigate the quaternary ammonium-based ionic liquid (QAIL), methyltrioctylammonium bis(trifluoromethylsulfonyl)imide, [N 1888 ][TFSI], utilizing small angle neutron scattering (SANS) measurements and polarizable molecular dynamics (MD) simulations to characterize the shortand long-range liquid structure. Scattering structure factors show signatures of three length scales in reciprocal space indicative of alternating polarity (k ~ 0.44 Å –1 ), charge (k ~ 0.75 Å –1 ), and neighboring or adjacent (k ~ 1.46 Å –1 ) domains. Excellent agreement between simulation and experimental scattering structure factors validates various simulation analyses that provide detailed atomistic characterization of the different length scale correlations. The first solvation shell structure is illustrated by obtaining radial, angular, dihedral, and combined distribution functions, where two dominant spatial motifs, N + ···N – and N + ···O – , compete for optimal packing around the polar head of the [N 1888 ] + cation. Intermediate and long-range structures are governed by the balance between local electroneutrality and octyl chain networking, respectively. By computing the charge-correlation structure factor, S ZZ , and the spatial extent of the octyl chain network using graph theory, the bulk-phase structure of [N 1888 ][TFSI] is characterized in terms of electrostatic screening and apolar domain formation length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Small Spacecraft for Planetary Atmospheric, Surface, and Interior Structure Using Radio Links

Scientific studies using spacecraft radio links have been conducted on almost every Solar System exploration mission in the past five decades and have led to numerous discoveries. Radio Science experiments have elucidated the thermal history of the Moon from high resolution gravitational field measurements, unveiled the interiors of Titan, Enceladus, Mercury, Phobos, Vesta and Ceres providing key evidence for identifying subsurface oceans on icy moons; sounded Titan, Saturn, and Pluto’s atmospheres, and refined models for the atmospheres, surfaces, and interior structure of Mars and Venus. A Juno experiment is in progress measuring the gravitational field of Jupiter to reveal its interior structures, as did a similar recent Cassini experiment with Saturn. Experiments at Mercury, the Jovian system, and other targets, are in development or planning phases. Over the next 30 years, significant advances in radio and laser link-science technologies, including nearly one order of magnitude improvement achievable in range-rate and range accuracy, could enable many new scientific breakthroughs. Future exploration concepts in many cases focus on applications of small spacecraft and can include spacecraft constellations for studies of atmospheric dynamics, interior structures, and surface properties. A set of science-enabling radio link technologies specific to small spacecraft instrumentation on future solar system missions are under study and development. Examples include field tests of radio scattering to determine soil properties, smallsat constellations for dense geographic and temporal atmospheric probing, small science-quality software-defined transponders, miniature ultra-stable oscillators, and advanced radio-metric calibrations at the Deep Space Network. This paper describes many of these technologies and their scientific applications.

Elliott, Harvey↗
DOE OSTI2011

FINAL REPORT: DOE CONTRACT NUMBER FG0205ER64026 Biological Neutron Scattering: A Collaboration with the Oak Ridge Center for Structural Molecular Biology

The overarching goal of this project was to promote applications of small-angle scattering in structural molecular biology by providing model examples of cutting edge applications that demonstrate the unique capabilities and potential of the DOE national user facilities at Oak Ridge, especially the newly commissioned BioSANS. The approach taken was three-fold: (1) to engage in high impact collaborative research projects that would benefit from small-angle neutron scattering to both demonstrate the power of the technique while expanding the potential user community; (2) to provide access to scattering facilities established at the University of Utah to as broad a set of researchers as possible to increase the expertise in small-angle scattering generally; and (3) to develop new methods and tools for small-angle scattering. To these ends, three major research collaborations were pursued that resulted in a significant body of published work where neutron scattering and contrast variation played a major role. These major collaborations involved studies of protein complexes involved in (1) bacterial transcription regulation and adaptive response (a DOE/BER priority area); (2) regulation of cardiac muscle; and (3) neuronal disorders. In addition, to broaden the impact of the project, smaller collaborative efforts were supported that used either small-angle X-ray or neutron scattering. Finally, the DOE supported facilities at the University of Utah were made available to researchers on a service basis and a number of independent groups took advantage of this opportunity. In all of this work, there was an emphasis on the training of students and post docs in scattering techniques, and a set of publications (a book chapter, a review, and an encyclopedia article) were produced to guide the non-specialist potential user of scattering techniques in successful applications of the techniques. We also developed a suite of user friendly web-based computational tools currently being accessed world-wide by researchers as an aid in neutron scattering data interpretation. In all, these collaborative projects and resulted in 29 original refereed journal articles published between 2005 and 2010 and engaged groups from at least 14 Universities (10 US, 4 international) and 3 National Laboratories (2 US, 1 international). An important final initiative from this project was to begin a process for international community agreement on a set of standards for the publication of biomolecular small-angle scattering data. This initiative is being championed with the International Union of Crystallography and has engaged a number of Journal Editors and is a very important step in the maturing of this now burgeoning field.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Measurement of Ehrlich-Schwoebel barrier contribution to the self-organized formation of ordered surface patterns on Ge(001)

Normal-incidence 1-keV Ar + ion bombardment leads to amorphization and ultrasmoothing of Ge at room temperature, but at elevated temperatures the Ge surface remains crystalline and is unstable to the formation of self-organized nanoscale patterns of ordered pyramid-shaped pits. The physical phenomenon distinguishing the high-temperature patterning from room-temperature ultrasmoothing is believed to be a surface instability due to the Ehrlich-Schwoebel barrier for diffusing vacancies and adatoms, which is not present on the amorphous material. This real-time grazing-incidence small-angle x-ray scattering study compares smoothing of a prepatterned Ge sample at room temperature with patterning of an initially flat Ge sample at an elevated temperature. In both experiments, when the nanoscale structures are relatively small in height, the average kinetics can be explained by a linear theory. Furthermore, the linear theory coefficients, indicating surface stability or instability, were extracted for both experiments. A comparison between the two measurements allows estimation of the contribution of the Ehrlich-Schwoebel barrier to the self-organized formation of ordered nanoscale patterns on crystalline Ge surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development of Novel Small-Molecule Activators of Pyruvate Kinase Muscle Isozyme 2, PKM2, to Reduce Photoreceptor Apoptosis

Treatment options are lacking to prevent photoreceptor death and subsequent vision loss. Previously, we demonstrated that reprogramming metabolism via the pharmacologic activation of PKM2 is a novel photoreceptor neuroprotective strategy. However, the features of the tool compound used in those studies, ML-265, preclude its advancement as an intraocular, clinical candidate. This study sought to develop the next generation of small-molecule PKM2 activators, aimed specifically for delivery into the eye. Compounds were developed that replaced the thienopyrrolopyridazinone core of ML-265 and modified the aniline and methyl sulfoxide functional groups. Compound 2 demonstrated that structural changes to the ML-265 scaffold are tolerated from a potency and efficacy standpoint, allow for a similar binding mode to the target, and circumvent apoptosis in models of outer retinal stress. To overcome the low solubility and problematic functional groups of ML-265, compound 2’s efficacious and versatile core structure for the incorporation of diverse functional groups was then utilized to develop novel PKM2 activators with improved solubility, lack of structural alerts, and retained potency. No other molecules are in the pharmaceutical pipeline for the metabolic reprogramming of photoreceptors. Thus, this study is the first to cultivate the next generation of novel, structurally diverse, small-molecule PKM2 activators for delivery into the eye.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2004

The Origin and Evolution of Deep Plasmaspheric Notches

Deep plasmaspheric notches can extend over more than 2 RE in radial distance and 3 hours MLT in the magnetic equatorial plane. They appear to be among the largest evacuated features in the exterior plasmaspheric boundary. They can last for days and exhibit varying structure. It appears that low-density channels resulting from the entrainment of the plasmaspheric convection plume during storm-time recovery share the same origin as notches. Notches rather than channels result from differences in storm- time conditions. Strong convection tends to result in low-density channels, while weaker convection and limited erosion results in notches. Eighteen events in 2000 have been analyzed. Among these events, notches were found to drift as slowly as 72% of corotation. In only one case was a notch found to drift at the corotation rate within measurement error. On average, notches drift at about 2 1.5 hours per day or 90% of the co-rotational rate. Notches also sometimes exhibit an interior structure that appears as an extended prominence of dense plasma, which forms a W-like feature in IMAGEEUV images when viewed from Earth-center. Modeling suggests such features may be caused by small-scale potential structures that result from the localized injection of ring current plasma. Plasma filling rates during recovery and drainage during a minor storm are reported.

Gallagher, D. L.↗