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At least 253 records · Page 14

A minimal complex of KHNYN and zinc-finger antiviral protein binds and degrades single-stranded RNA

Detecting viral infection is a key role of the innate immune system. The genomes of some RNA viruses have a high CpG dinucleotide content relative to most vertebrate cell RNAs, making CpGs a molecular marker of infection. The human zinc-finger antiviral protein (ZAP) recognizes CpG, mediates clearance of the foreign CpG-rich RNA, and causes attenuation of CpG-rich RNA viruses. While ZAP binds RNA, it lacks enzymatic activity that might be responsible for RNA degradation and thus requires interacting cofactors for its function. One of these cofactors, KHNYN, has a predicted nuclease domain. Using biochemical approaches, we found that the KHNYN NYN domain is a single-stranded RNA ribonuclease that does not have sequence specificity and digests RNA with or without CpG dinucleotides equivalently in vitro. We show that unlike most KH domains, the KHNYN KH domain does not bind RNA. Indeed, a crystal structure of the KH region revealed a double-KH domain with a negatively charged surface that accounts for the lack of RNA binding. Rather, the KHNYN C-terminal domain (CTD) interacts with the ZAP RNA-binding domain (RBD) to provide target RNA specificity. We define a minimal complex composed of the ZAP RBD and the KHNYN NYN-CTD and use a fluorescence polarization assay to propose a model for how this complex interacts with a CpG dinucleotide-containing RNA. In the context of the cell, this module would represent the minimum ZAP and KHNYN domains required for CpG-recognition and ribonuclease activity essential for attenuation of viruses with clusters of CpG dinucleotides.

Yeoh, Zoe C. (ORCID:0000000226949068)↗

Molecular To Mesoscale Targeting of Oxoanions with Multi-Tasking Hosts

Achieving a better understanding of anion interactions both in solution and crystalline state was the overarching goal of this project. Anions are everywhere throughout Nature and play important roles in biological and environmental processes. They can be beneficial or deleterious or both in different situations and concentrations. For either reason it is important to have molecules that can bind anions for key needs that benefit society. However, recognition of specific anions is challenging due to the diffuse nature of their negative charge(s) as well as their various shapes and sizes. Understanding the basic properties of anions and how they interact with other molecules and ions in surrounding environments is key to selective recognition. In this project multi-tasking molecules for selective binding of targeted anions were designed to achieve cooperativity and synergism in one rather than multiple host molecules, including (1) cation:anion pair hosts for anions with charges of -2 or greater; (2) pH and redox activated hosts for on-off binding and release; and (3) multiple anion capture in extended host networks. Our design strategy was to combine the use of simple inexpensive building blocks and high yield synthetic pathways to provide economically feasible scale-up for applications. Oxoanions representing multiple shapes and charges were chosen based on having the potential for significant impact on DOE separations needs. Amide/amine-based macrocycles and urea/amine-based chelates and macrocycles with multiple hydrogen bonding sites provided the basic anion-binding frameworks. Successful multi-tasking outcomes were forthcoming in all three tasks. In Task 1, successful ion pair binding for anions with multiple charges was achieved. Furthermore, the ion pair molecules were capable of extended interactions through supramolecular intertwining, like fishing nets for capturing pools of fish (also fitting with Task 3). In Task 2, molecules were synthesized possessing on-off switches. These included a pH sensitive sensor for on-off binding of anions in general, as well as an electrochemical sensor selective for sulfate capture. Three new classes of extended anion host networks capable of binding multiple ions was a major outcome of Task 3. These systems included: anion sensitive, fluorescent organogels; channel-forming macrocycles for studying anion-water including larger macrocyclic cluster sandwiches; and, the offshoot of Task 1, fishing net ion-pair networks for higher valent anions. These strategies can be expanded in the future to other ions and molecules for a better understanding of intermolecular and interionic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Demonstration of Imaging Flow Diagnostics Using Rayleigh Scattering in Langley 0.3-Meter Transonic Cryogenic Tunnel

The feasibility of using the Rayleigh scattering technique for molecular density imaging of the free-stream flow field in the Langley 0.3-Meter Transonic Cryogenic Tunnel has been experimentally demonstrated. The Rayleigh scattering was viewed with a near-backward geometry with a frequency-doubled output from a diode-pumped CW Nd:YAG laser and an intensified charge-coupled device camera. Measurements performed in the range of free-stream densities from 3 x 10(exp 25) to 24 x 10(exp 25) molecules/cu m indicate that the observed relative Rayleigh signal levels are approximately linear with flow field density. The absolute signal levels agree (within approx. 30 percent) with the expected signal levels computed based on the well-known quantities of flow field density, Rayleigh scattering cross section for N2, solid angle of collection, transmission of the optics, and the independently calibrated camera sensitivity. These results show that the flow field in this facility is primarily molecular (i.e., not contaminated by clusters) and that Rayleigh scattering is a viable technique for quantitative nonintrusive diagnostics in this facility.

Shirinzadeh, B.↗

Cryogenic Photoelectron Spectroscopic and Theoretical Study of the Electronic and Geometric Structures of Undercoordinated Osmium Chloride Anions OsCl n – ( n = 3–5)

A series of anionic transition metal halides OsCl n - (n=3–5) have been investigated using a newly developed, home-constructed, cryogenic anion cluster photoelectron spectroscopy. Here, the target anionic species are generated through collision-induced dissociation in a two-stage ion funnel. The measured vertical detachment energies (VDEs) are 3.48 eV, 4.54 eV, and 4.81 eV for n = 3, 4, and 5, respectively. Density functional theory calculations at the B3LYP-D3(BJ)//aug-cc-pVTZ (-pp) level predict the lowest energy structures of OsCl n - (n = 3–5) to be a quintet triangle, quartet square, and quintet square-based pyramid, respectively. The CCSD(T)-calculated VDEs and corresponding adiabatic detachment energies (ADEs) agree well with our experimental measurements. Analysis of the corresponding frontier molecular orbitals (FMOs) and charge density differences suggests that the d-orbitals of the transition metal Os play a primary role in the single-photon detachment processes, and the detached electrons originating from different molecular orbitals are distinguishable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dehydration of Methyl Lactate on Alkali Cation-Exchanged Faujasite: Effects of Metal Cation Identity and Water Pressure

Turnover rates for the catalytic dehydration of methyl lactate (ML) over ion-exchanged faujasite (FAU) catalysts depend on the identity of alkali metal cations (Na + , K + , Cs + ) and local solvation effects. Analysis of rate measurements and in situ infrared spectroscopy gives evidence that the reaction involves kinetically relevant dissociation of adsorbed methyl lactate upon alkali metal cations. This process involves concerted methyl transfer to the surface and dissociation of the alkali metal from the framework, which occurs at cationic active sites that remain predominantly unoccupied under relevant conditions (0.5–10 kPa ML, 0.5–15 kPa H 2 O, 563–583 K). Despite the mechanistic similarities, apparent activation enthalpies (ΔH app ‡ ) decrease linearly (47 kJ mol –1 from Na + to Cs + ) with ionization energy and cationic radius, and apparent activation entropies (ΔS app ‡ ) decrease 74 J mol –1 K –1 . These trends reflect electrostatic interactions that stabilize the cations to the anionic sites on the zeolite: stronger association between these charges leads to increasingly endothermic processes to displace the alkali metal to form a cationic methoxy and an intrapore metal lactate intermediate. Water physisorption measurements suggest alkali metal ions bind superstoichiometric quantities of water within FAU pores, and in situ infrared spectra suggest the concerted adsorption of ML requires reorganization of this water. Consequently, these processes introduce entropic gains that partially offset entropy losses associated with ML adsorption. Hence, turnover rates differ only by a factor of 2 among Na-, K-, and Cs-FAU at 573 K (ΔΔG app ‡ = 5 kJ mol –1 ). These findings demonstrate the interplay of alkali metal ions with zeolite active sites and intrapore water clusters for ML dehydration, indicating that these interactions can be leveraged to deliver optimal performance under different reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Neutron-Friendly Li-Ion Battery Coin Cell for In Situ 3D Visualization of Li Plating

Advanced battery characterization using in situ/operando neutron imaging is critical for uncovering degradation modes such as lithium (Li) plating in Li-ion batteries (LIBs). However, conventional LIBs hinder operando neutron radiography (NR) and in situ neutron micro-computed tomography (N-μCT) for visualizing Li plating near the graphite-separator interface due to strong attenuation from hydrogen-rich components like PP–PE–PP separators, electrolyte, and Fe-based spacers. In this work, we designed and tested a neutron-friendly battery (NFB) optimized for in situ Li detection during extreme fast charging (XFC). Guided by neutron attenuation cross-sections and material transmission, the NFB enables clear visualization at the graphite–separator interface, which is typically opaque in standard LIBs. Electrochemical tests show the NFB exhibits voltage/current responses like standard cells for up to 50 XFC cycles. However, its lower reversibility and capacity are likely due to Cu-coated Al spacer degradation from delamination or corrosion. We propose titanium spacers as a more stable alternative, albeit requiring custom machining. Using this optimized cell, we achieved simultaneous neutron tomography of multiple cells, capturing in situ 3D images of dead Li accumulation, particularly near graphite edges. These heterogeneous deposits and disconnected Li clusters suggest localized current density hotspots during XFC.

25 ENERGY STORAGE↗

Bragg Curve, Biological Bragg Curve and Biological Issues in Space Radiation Protection with Shielding

The space environment consists of a varying field of radiation particles including high-energy ions, with spacecraft shielding material providing the major protection to astronauts from harmful exposure. Unlike low-LET gamma or X-rays, the presence of shielding does not always reduce the radiation risks for energetic charged particle exposure. Since the dose delivered by the charged particle increases sharply as the particle approaches the end of its range, a position known as the Bragg peak, the Bragg curve does not necessarily represent the biological damage along the particle traversal since biological effects are influenced by the track structure of both primary and secondary particles. Therefore, the biological Bragg curve is dependent on the energy and the type of the primary particle, and may vary for different biological endpoints. To achieve a Bragg curve distribution, we exposed cells to energetic heavy ions with the beam geometry parallel to a monolayer of fibroblasts. Qualitative analyses of gamma-H2AX fluorescence, a known marker of DSBs, indicated increased clustering of DNA damage before the Bragg peak, enhanced homogenous distribution at the peak, and provided visual evidence of high linear energy transfer (LET) particle traversal of cells beyond the Bragg peak. A quantitative biological response curve generated for micronuclei (MN) induction across the Bragg curve did not reveal an increased yield of MN at the location of the Bragg peak. However, the ratio of mono-to bi-nucleated cells, which indicates inhibition in cell progression, increased at the Bragg peak location. These results, along with other biological concerns, show that space radiation protection with shielding can be a complicated issue.

Honglu, Wu↗

The Solar Wind as a Laboratory for the Study of Magnetofluid Turbulence

The solar wind is the Sun's exosphere. As the solar atmosphere expands into interplanetary space, it is accelerated and heated. Data from spacecraft located throughout the heliosphere have revealed that this exosphere has velocities of several hundred kilometers/sec, densities at Earth orbit of about 5 particles/cm(exp 3), and an entrained magnetic field that at Earth orbit that is about 5 X 10(exp 5) Gauss. A fascinating feature of this magnetized plasma, which is a gas containing both charged particles and magnetic field, is that the magnetic field fluctuates in a way that is highly reminiscent of "Alfven waves", first defined by Hannes Alfven in 1942. Such waves have the defining property that the fluctuating magnetic fields are aligned with fluctuations in the velocity of the plasma and that, when properly normalized, the fluctuations have equal magnitudes. The observed alignment is not perfect and the resulting mismatch leads to a variety of complex interactions. In many respects, the flow patterns appear to be an example of fully developed magnetofluid turbulence. Recently, the dissipation range of this turbulence has been revealed by Search Coil magnetometer data from the four Cluster spacecraft. This tutorial will describe some of the properties of the large-scale and small-scale turbulence.

Goldstein, Melvyn L.↗

Pulsed laser synthesis of mesoporous metal chalcogenide thin films

Mesoporous films of the metal chalcogenide B-FeSe were grown on MgO substrates by KrF pulsed laser deposition (PLD) in an argon background. At 100 mTorr, gated intensified charge-coupled device imaging and ion probe measurements showed that the plasma plume responsible for crystal growth initially comprised three components, with distinct expansion velocities. Plume interactions with the substrate heater and ablation target gave rise to complex dynamics, including collisions between the charged leading edge—rebounding between the substrate and the target—and slower-moving species in the plume interior. Film growth was dominated by species with kinetic energies ≤0.5 eV/atom. X-ray reflectivity revealed that films grown in this environment—with a substrate temperature of 350 ° C, a laser fluence of 1.0 J cm −2 , and a 7.5 mm 2 spot area—formed a porous framework with 15% porosity. Atomic force microscopy showed surface features that suggest pore sizes below 100 nm. X-ray diffraction indicated that the porous films were epitaxial with respect to the substrate and likely grew by oriented-attachment of gas-phase molecular clusters or very small nanoparticles, in contrast to the conventional epitaxy of vacuum films from atomic constituents. The in-plane orientation of the mesoporous films was B-FeSe [100]||[110] MgO, attributed to the soft landing of pre-formed crystallites on the MgO substrates, where protruding Se rows of B-FeSe aligned with corrugations of the MgO surface. In conclusion, this work implies that growth of candidate electrocatalyst materials by PLD in inert gas background may allow mesoporous frameworks with a single crystallographic orientation that expose specific crystal facets for electrochemical reactions and active site engineering.

cluster epitaxy↗

The Spacing of the Interstellar 6.2 Microns and 7.7 Microns Emission Features as an Indicator of PAH Size

A database of astrophysically relevant, infrared spectral measurements on a wide variety of neutral as well as positively and negatively charged polycyclic aromatic hydrocarbons ranging in size from C10H8 through C48H20 is now available to extend the interstellar PAH model. Beyond simply indicating general characteristics of the carriers, this collection of data now makes it possible to conduct a more thorough interpretation of the details of the interstellar spectra and thereby derive deeper insights into the nature of the emitting material and conditions in the emission zones. This paper is the first such implementation of this spectral database. The infrared spectra of PAH cations, the main PAH form in the most energetic emission zones, are usually dominated by a few strong features in the 1650 - 1100 per centimeter (6.1 - 9.1 microns) region which tend to cluster in the vicinity of the interstellar emission bands at 1610 per centimeter and 1320 per centimeter (6.2 and 7.6 microns) but with spacings typically somewhat less than that observed in the canonical interstellar spectrum. However, the spectra in the database show that this spacing increases steadily with molecular size. Extrapolation of this trend indicates that PAHS in the 50 to 80 carbon atom size range are entirely consistent with the observed interstellar spacing. Furthermore, the profile of the 1610 per centimeter (6.2 microns) interstellar band indicates that PAHS containing as few as 20 carbon atoms contribute to this feature.

Hudgins, Douglas M.↗

Mixed Nd 4+/3+ and Cluster Magnetism in Hexagonal Perovskite 12R-Ba 4 NdMn 3 O 12−γ

Hexagonal perovskite oxides with 12R stacking host well-separated face-sharing octahedral metal trimers with short metal–metal distances, leading in some cases to large degrees of magnetic frustration and cluster magnetism. Introducing magnetic ions in proximity to these trimers can influence the degree of frustration and cluster magnetism, but the extent to which the magnetism can be tuned by varying neighboring metal cations remains an open question. In this work, we test the impacts of using Nd in proximity to Mn trimers in the hexagonal perovskite 12R-Ba 4 NdMn 3 O 12−γ . Given this stoichiometry, Nd should assume the 4+ oxidation state with a spin state of S = 1, which would be the first realization of Nd 4+ in an oxide environment. Through detailed bulk magnetic, X-ray absorption spectroscopic, and powder neutron diffraction (PND) measurements, we find that Nd 4+ is realized in this material, but there is also partial reduction to Nd 3+ , which is charge-balanced by O vacancies. Magnetometry measurements indicate an antiferromagnetic ordering temperature T N ≈ 16 K, and PND measurements reveal a surprising collinear antiferromagnetic structure with magnetic space group Pc2/m (no. 10.49 in BNS notation), which has not previously been seen in this class of materials. Our results represent a comprehensive analysis of the structural, electronic, and magnetic properties of 12R-Ba 4 NdMn 3 O 12−γ , showing the first observation of partial Nd 4+ in an oxide, and demonstrating that this structural class can host a broad range of magnetic structures which are not easily predicted based on compositional trends.

14 SOLAR ENERGY↗

The spacing of the interstellar 6.2 and 7.7 micron emission features as an indicator of polycyclic aromatic hydrocarbon size

A database of astrophysically relevant, infrared spectral measurements on a wide variety of neutral as well as positively and negatively charged polycyclic aromatic hydrocarbons (PAHs), ranging in size from C10H8 through C48H20, is now available to extend the interstellar PAH model. Beyond simply indicating general characteristics of the carriers, this collection of data now makes it possible to conduct a more thorough interpretation of the details of the interstellar spectra and thereby derive deeper insights into the nature of the emitting material and conditions in the emission zones. This Letter is the first such implementation of this spectral database. The infrared spectra of PAH cations, the main PAH form in the most energetic emission zones, are usually dominated by a few strong features in the 1650-1100 cm-1 (6.1-9.1 microns) region that tend to cluster the vicinity of the interstellar emission bands at 1610 and 1320 cm-1 (6.2 and 7.6 microns), but with spacings typically somewhat less than that observed in the canonical interstellar spectrum. However, the spectra in the database show that this spacing increases steadily with molecular size. Extrapolation of this trend indicates that PAHs in the 50-80 carbon atom size range are entirely consistent with the observed interstellar spacing. Furthermore, the profile of the 1610 cm-1 (6.2 microns) interstellar band indicates that PAHs containing as few as 20 carbon atoms contribute to this feature.

Extraterrestrial Environment↗

A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum, and Heats of Formation of XONO2 (X=H, F, Cl)

The equilibrium structures, harmonic vibrational frequencies, dipole moments, and IR intensities of nitric acid, fluorine nitrate, and chlorine nitrate have been investigated by using the singles and doubles coupled cluster method that also includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). A standard triple-zeta double-polarized basis set was utilized. The equilibrium geometries and vibrational spectra of HONO2 and ClONO2 are shown to be in excellent agreement with the available experimental data. The ab initio vibrational spectrum of FONO2 is also shown to be in excellent agreement with experiment. Unlike the FOOF and FON molecules, but similar to the cis- and trans-FONO molecules, FONO2 is shown to possess normal bond distances. The bonding in FONO2 is shown to be more similar to that in ClONO2 than that in HONO2, although there are still significant differences, especially in the partial atomic charges as deduced from Mulliken populations. This causes FONO2 to possess almost no dipole moment, which is very different to both HONO2 and ClONO2. By using large atomic natural orbital basis sets, CCSD(T) energies are computed for four isodesmic reactions in order to determine an accurate heat of formation for FONO2. Our best estimate for DELTA H(raised circle) (sub f,298) is 3.1 plus or minus 2.0 kcal/mol, indicating that the F-ONO2 bond energy is 31.3 kcal/mol.

Lee, Timothy J.↗

The AXAF CCD Imaging Spectrometer Experiment (ACIS)

The ACIS experiment consists of an array of charge coupled device (CCD) chips placed at the focus of the AXAF mirror assembly. The instrument offers a powerful combination of the best qualities of the entire generation of Einstein Observatory detectors. The pixel size is well matched to the resolution of the telescope, while the high quantum efficiency nondispersive spectroscopy capability means that every object imaged will produce a moderate resolution spectrum. In conjunction with the objective gratings the energy resolution increases to 1000 with a loss of efficiency of only 50 percent. While the great capability of ACIS will naturally make it attractive for a wide range of AXAF investigations, ACIS has a particular advantage in fields where it can simultaneously acquire imaged spectra of many objects. These include compact star clusters, star formation regions, the nuclear regions of nearby galaxies, entire galaxies in the Virgo Cluster and the entire Coma Cluster.

Nousek, J. A.↗

Shock tube and shock wave research; Proceedings of the Eleventh International Symposium, University of Washington, Seattle, Wash., July 11-14, 1977

Papers are presented on the applications of shock-wave technology to the study of hydrodynamics, the use of the pressure-wave machine for charging diesel engines, and measurements of the heat-transfer rate in gas-turbine components. Consideration is given to shock propagation along 90-degree bends, the explosive dissemination of liquids, and rotational and vibrational relaxation behind weak shock waves in water vapor. Shock phenomena associated with expansion flows are described and stratospheric-related research using the shock tube is outlined. Attention is given to shock-wave ignition of magnesium powders, Mach reflection and boundary layers, and transition in the shock-induced unsteady boundary layer on a flat plate. Shock-tube measurements of induction and post-induction rates for low-Btu gas mixtures are presented and shock-initiated ignition in COS-N2O-Ar mixtures is described. Cluster growth rates in supersaturated lead vapor are presented and a study of laser-induced plasma motion in a solenoidal magnetic field is reviewed.

Ahlborn, B.↗

Dust grains in a hot gas. I - Basic physics. II - Astrophysical applications

The interaction of graphite grains with a hot gas is investigated. Detailed computations, based on experimental data and simple theoretical models are presented of the energy transfer by gas particle collisions and of the sputtering rates and grain lifetimes, as functions of gas temperature and grain radius. The electric charge on the grains is calculated, and the effect of electric forces on mechanical stability is discussed. The rate at which the gas cools by this mechanism is evaluated. The results of the work on gas-grain cooling and sputtering rates are applied to various astrophysical environments where dust and hot gas may coexist. The effect is studied of swept-up interstellar grains on the evolution of young supernova remnants, and the infrared luminosity is computed as a function of the age of the remnant. An interpretation is proposed of far-infrared sources embedded in compact H II regions or dense clouds, in terms of the supernova phenomenon, with specific application to eta Carinae. The question of the existence of dust in intergalactic matter in galaxy clusters is also reexamined.

Burke, J. R.↗

Optical studies of gamma-ray bursts. 2: The superbowl burst GRB 930131

We report Charge Couple Devices (CCD) observations of the central region of the Compton Telescope (COMPTEL) error box for the 31 Jan 1993 gamma-ray burst. One optical transient was found. Its distance from the IPN track and Energy Gamma Ray Experiment Telescope (EGRET) error box make the association of this object with GRB 930131 doubtful. We present new CCD observations of two objects identified by Schaefer et al. (1993) that are located within a few arcminutes of the interplanetary network (IPN) that were reported to be possibly variable. We also report observations on the ROSAT All-sky Survey Extreme Ultraviolet (EUV) source noted by those investigators and the RS CVn star HD 106255. The ROSAT All-Sky Survey EUV source is suggested to arise from a faint, but relatively rich cluster of galaxies. HD 106255 is located approximately 7 min from the IPN. Our CCD results show that this star was bluer than previously reported, but these observations were obtained significantly after the occurrence of GRB 930131. It is not possible to estimate the color of HD 106255 when the burst occurred.

Mcnamara, Bernard↗

Cluster for Research Excellence (CRE) for Accelerator Physics

The purpose of this Cooperative Research and Development Agreement (CRADA) was to establish a Cluster of Research Excellence (CRE) for Accelerator Physics and broaden the accelerator physics collaboration between Northern Illinois University (NIU) and Fermilab. The CRE was based in both Fermilab’s Accelerator Division and in NIU’s Department of Physics. A research agenda and strategy for the CRE for Accelerator Physics included specific research topics, experiments, and research facility upgrades. The scope of the research program covered two thrusts with subtopics in the Accelerator Science Research Program utilizing the infrastructure of FAST, IOTA, the Fermilab Accelerator Complex, and the Illinois Accelerator Research Center (IARC). Specific areas of proposed exploration included: 1.Tests of novel “nonlinear integrable” systems including beam self-fields; 2.Experimental tests of phase-space diffusion and chaos in intense beams; 3.Investigate technically feasible approaches towards next generation intenseneutrino facilities; 4.Understanding optical control of charged particle beams; 5.Exploitation of bright electron beams from FAST for novel applications; 6. Conduct research into accelerator-based ‘precision science’, such as Muon g-2, EDM, Mu2e, etc.

43 PARTICLE ACCELERATORS↗