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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Very large array observations of ammonia in high-mass star formation regions

We report systematic mapping observations of the NH{sub 3} (1, 1) and (2, 2) inversion lines toward 62 high-mass star-forming regions using the Very Large Array (VLA) in its D and DnC array configurations. The VLA images cover a spatial dynamic range from 40'' to 3'', allowing us to trace gas kinematics from ∼1 pc scales to ≲0.1 pc scales. Based on the NH{sub 3} morphology and the infrared nebulosity on 1 pc scales, we categorize three subclasses in the sample: filaments, hot cores, and NH{sub 3}-dispersed sources. The ubiquitous gas filaments found on 1 pc scales have a typical width of ∼0.1 pc and often contain regularly spaced fragments along the major axis. The spacing of the fragments and the column densities is consistent with the turbulent supported fragmentation of cylinders. Several sources show multiple filaments that converge toward a center where the velocity field in the filaments is consistent with gas flows. We derive rotational temperature maps for the entire sample. For the three hot core sources, we find a projected radial temperature distribution that is best fit by power-law indices from –0.18 to –0.35. We identify 174 velocity-coherent ∼0.1 pc scale dense cores from the entire sample. The mean physical properties for these cores are 1.1 km s{sup –1} in intrinsic linewidth, 18 K in NH{sub 3} rotational temperature, 2.3 × 10{sup 15} cm{sup –2} in NH{sub 3} gas column density, and 67 M{sub ☉} in molecular mass. The dense cores identified from the filamentary sources are closer to being virialized. Dense cores in the other two categories of sources appear to be dynamically unstable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Allosteric Tuning of Caspase–7: Establishing the Nexus of Structure and Catalytic Power

Caspase-7 (C7), a cysteine protease involved in apoptosis, is a valuable drug target for its role in human diseases (e. g., Parkinson's, Alzheimer's, sepsis). The C7 allosteric site has great potential for small-molecule targeting, but numerous drug discovery efforts have identified precious few allosteric inhibitors. Here we present the first selective, drug-like inhibitor of C7 along with several other improved inhibitors based on our previous fragment hit. We also provide a rational basis for the impact of allosteric binding on the C7 catalytic cycle by using an integrated approach including X-ray crystallography, stopped-flow kinetics, and molecular dynamics simulations. Our findings suggest allosteric binding disrupts C7 pre-acylation by neutralization of the catalytic dyad, displacement of substrate from the oxyanion hole, and altered dynamics of substrate binding loops. This work advances drug targeting efforts and bolsters our understanding of allosteric structure–activity relationships (ASARs).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Dengue virus induces mitochondrial elongation through impairment of Drp1-triggered mitochondrial fission

Mitochondria are highly dynamic organelles that undergo continuous cycles of fission and fusion to maintain essential cellular functions. An imbalance between these two processes can result in many pathophysiological outcomes. Dengue virus (DENV) interacts with cellular organelles, including mitochondria, to successfully replicate in cells. This study used live-cell imaging and found an increase in mitochondrial length and respiration during DENV infection. The level of mitochondrial fission protein, Dynamin-related protein 1 (Drp1), was decreased on mitochondria during DENV infection, as well as Drp1 phosphorylated on serine 616, which is important for mitochondrial fission. DENV proteins NS4b and NS3 were also associated with subcellular fractions of mitochondria. Induction of fission through uncoupling of mitochondria or overexpression of Drp1 wild-type and Drp1 with a phosphomimetic mutation (S616D) significantly reduced viral replication. These results demonstrate that DENV infection causes an imbalance in mitochondrial dynamics by inhibiting Drp1-triggered mitochondrial fission, which promotes viral replication. - Highlights: •Mitochondrial length and respiration are increased during DENV infection. •DENV inhibits Drp1-triggered mitochondrial fission. •DENV titers are reduced by mitochondrial fragmentation, Drp1 WT and S616D expression. •Viral proteins NS4b and NS3 are associated with subcellular fractions of mitochondria.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Rapid Multiscale Computational Screening for OLED Host Materials

The design of new host materials for phosphorescent OLEDs is challenging because several physical property requirements must be met simultaneously. A triplet energy (E T ) higher than that of the chosen emitting dopant, appropriate HOMO/LUMO energy levels, good charge carrier transport, and high stability are all required. Here, computational methods were used to screen structures to find the most promising candidates for OLED hosts. The screening was carried out in three Tiers. The Tier 1 selection, based on Density Functional Theory calculations identified a set of eight molecular structures with E T > 2.9 eV, suitable for hosting blue phosphorescent dopants such as iridium(III)bis((4,6-di-fluorophenyl)-pyridinato-N,C2’)picolinate (FIrpic). Phenanthro[9,10 d]imidazole was chosen as the starting point for the Tier 2 selection. Thirty seven unique molecular structures were enumerated by isoelectronic nitrogen transmutation of up to two CH fragments of the phenanthrene. Three molecules, i.e. imidazo[4,5 f] phenanthrolines with nitrogens at the 1,10 , 3,8 and 4,7 positions, were selected for Tier 3, which involved the use of molecular dynamics simulations and electron coupling calculations to predict differences in charge transport between the three materials. The three were explored experimentally through synthesis and device fabrication. The singlet, triplet, and frontier orbital energies computed using single molecule DFT calculations (tiers 1 and 2) were consistent with the experimental values in fluid solution, and the multi scale modeling scheme (tier 3) correctly predicted the poor device performance of one material. Here, we conclude that screening host materials using only single molecule quantum mechanical data was not sufficient to predict whether a given material would make a good OLED host with certainty, however they can be used to screen out materials that are destined to fail due to low singlet/triplet energies or a poor match of the frontier orbital energies to the dopant or transport materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

A new look at the photodissociation of methyl iodide at 193 nm

A new measurement of the photodissociation of CH{sub 3}I at 193 nm is reported in which we use a combination of vacuum ultraviolet photoionization and velocity map ion imaging. The iodine photofragments are probed by single-photon ionization at photon energies above and below the photoionization threshold of I({sup 2}P{sub 3/2}). The relative I({sup 2}P{sub 3/2}) and I{sup *}({sup 2}P{sub 1/2}) photoionization cross sections are determined at these wavelengths by using the known branching fractions for the photodissociation at 266 nm. Velocity map ion images indicate that the branching fraction for I({sup 2}P{sub 3/2}) atoms is non-zero, and yield a value of 0.07 ± 0.01. Interestingly, the translational energy distribution extracted from the image shows that the translational energy of the I({sup 2}P{sub 3/2}) fragments is significantly smaller than that of the I{sup *}({sup 2}P{sub 1/2}) atoms. This observation indicates the internal rotational/vibrational energy of the CH{sub 3} co-fragment is very high in the I({sup 2}P{sub 3/2}) channel. The results can be interpreted in a manner consistent with the previous measurements, and provide a more complete picture of the dissociation dynamics of this prototypical molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

PAIRS AND GROUPS OF GENETICALLY RELATED LONG-PERIOD COMETS AND PROPOSED IDENTITY OF THE MYSTERIOUS LICK OBJECT OF 1921

We present the history of investigation of the dynamical properties of pairs and groups of genetically related long-period comets (other than the Kreutz sungrazing system). Members of a comet pair or group move in nearly identical orbits, and their origin as fragments of a common parent comet is unquestionable. The only variable is the time of perihelion passage, which differs considerably from member to member owing primarily to an orbital-momentum increment acquired during breakup. Meter-per-second separation velocities account for gaps of years or tens of years, thanks to the orbital periods of many millennia. The physical properties of individual members may not at all be alike, as illustrated by the trio of C/1988 A1, C/1996 Q1, and C/2015 F3. We exploit orbital similarity to examine whether the enigmatic and as-yet-unidentified object discovered from the Lick Observatory near the Sun at sunset on 1921 August 7 happened to be a member of such a pair and to track down the long-period comet to which it might be genetically related. Our search shows that the Lick object, which could not be a Kreutz sungrazer, was likely a companion to comet C/1847 C1 (Hind), whose perihelion distance was ∼9 R {sub ⊙} and true orbital period was approximately 8300 yr. The gap of 74.4 yr between their perihelion times is consistent with a separation velocity of ∼1 m s{sup −1} which sets the fragments apart following the parent's breakup in a general proximity of perihelion during the previous return to the Sun in the seventh millennium BCE.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1982

Partitioning of excess energy in the photolysis of cyanogen chloride and cyanogen bromide at 193 nm

The nascent quantum state distributions of CN(X2 Sigma +) fragments produced in the dissociation of ClCN and BrCN by photolysis at 193 nm, in an effusive beam, have been measured. The rotational distribution of the fragments is highly excited. The results show that the excited electronic state which dissociates is bent. A simple parameterization is shown to fit the results. This parameterization is based on a semiclassical model which has dynamical implications.

Halpern, J. B.↗
DOE OSTI2015

Design strategies for self-assembly of discrete targets

Both biological and artificial self-assembly processes can take place by a range of different schemes, from the successive addition of identical building blocks to hierarchical sequences of intermediates, all the way to the fully addressable limit in which each component is unique. In this paper, we introduce an idealized model of cubic particles with patterned faces that allows self-assembly strategies to be compared and tested. We consider a simple octameric target, starting with the minimal requirements for successful self-assembly and comparing the benefits and limitations of more sophisticated hierarchical and addressable schemes. Simulations are performed using a hybrid dynamical Monte Carlo protocol that allows self-assembling clusters to rearrange internally while still providing Stokes-Einstein-like diffusion of aggregates of different sizes. Our simulations explicitly capture the thermodynamic, dynamic, and steric challenges typically faced by self-assembly processes, including competition between multiple partially completed structures. Self-assembly pathways are extracted from the simulation trajectories by a fully extendable scheme for identifying structural fragments, which are then assembled into history diagrams for successfully completed target structures. For the simple target, a one-component assembly scheme is most efficient and robust overall, but hierarchical and addressable strategies can have an advantage under some conditions if high yield is a priority.

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

Dynamic effects of interaction of composite projectiles with targets

The process of high-speed impact of projectiles against targets of finite thickness is experimentally investigated. Medium-hard steel plates are used as targets. The objective of this research is to carry out a comparative analysis of dynamic effects of interaction of various types of projectiles with targets, such as characteristics of destruction of the target, the state of the projectile behind the target, and particularities of the after-penetration stream of fragments after the target has been pierced. The projectiles are made of composites on the basis of tungsten carbide obtained by caking and the SHS-technology. To compare effectiveness of composite projectiles steel projectiles are used. Their effectiveness was estimated in terms of the ballistic limit. High density projectiles obtained by means of the SHS-technology are shown to produce results comparable in terms of the ballistic limit with high-strength projectiles that contain tungsten received by caking.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural basis for DNA recognition by STAT6

STAT6 participates in classical IL-4/IL-13 signaling and stimulator of interferon genes-mediated antiviral innate immune responses. Aberrations in STAT6-mediated signaling are linked to development of asthma and diseases of the immune system. In addition, STAT6 remains constitutively active in multiple types of cancer. Therefore, targeting STAT6 is an attractive proposition for treating related diseases. Although a lot is known about the role of STAT6 in transcriptional regulation, molecular details on how STAT6 recognizes and binds specific segments of DNA to exert its function are not clearly understood. Here, we report the crystal structures of a homodimer of phosphorylated STAT6 core fragment (STAT6 CF ) alone and bound with the N3 and N4 DNA binding site. Analysis of the structures reveals that STAT6 undergoes a dramatic conformational change on DNA binding, which was further validated by performing molecular dynamics simulation studies and small angle X-ray scattering analysis. Our data show that a larger angle at the intersection where the two protomers of STAT meet and the presence of a unique residue, H415, in the DNA-binding domain play important roles in discrimination of the N4 site DNA from the N3 site by STAT6. H415N mutation of STAT6 CF decreased affinity of the protein for the N4 site DNA, but increased its affinity for N3 site DNA, both in vitro and in vivo. Results of our structure–function studies on STAT6 shed light on mechanism of DNA recognition by STATs in general and explain the reasons underlying STAT6’s preference for N4 site DNA over N3.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Tracing intermolecular Coulombic decay of carbon-dioxide dimers and oxygen dimers after valence photoionization

In this study, we have conducted an experimental study on the photo double ionization (PDI) of carbon-dioxide dimers at photon energies of 37 and 55 eV and oxygen dimers at photon energies of 38, 41.5, and 46 eV, while focusing on the dissociation dynamics upon single-photon absorption. The investigation was performed by applying the cold-target recoil-ion momentum spectroscopy method in order to collect and record the three-dimensional momenta of the ionic fragments and emitted electrons from the dissociating dimer in coincidence. The kinetic-energy release upon fragmentation and the electron angular distributions in the laboratory and body-fixed frames, as well as the relative electron-electron emission angle, show unambiguous experimental evidence of intermolecular Coulombic decay (ICD) in carbon-dioxide dimers upon photoionization below and above the double-ionization threshold of CO 2 monomers. The PDI of oxygen dimers is less conclusive and shows contributions from ICD and knock-off ionization mechanisms. As for atomic dimers, the present results reveal that ICD in CO 2 dimers after valence PDI can also serve as a source for low-energy electrons, known to be very relevant in biological systems, cells, and tissues.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

4 He+n+n continuum within an ab initio framework

In this study, the low-lying continuum spectrum of the 6 He nucleus is investigated for the first time within an ab initio framework that encompasses the 4 He+n+n three-cluster dynamics characterizing its lowest decay channel. This is achieved through an extension of the no-core shell model combined with the resonating-group method, in which energy-independent nonlocal interactions among three nuclear fragments can be calculated microscopically, starting from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with three-body scattering boundary conditions by means of the hyperspherical-harmonics method on a Lagrange mesh. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we find the known J π = 2 + resonance as well as a result consistent with a new low-lying second 2 + resonance recently observed at GANIL at ~2.6 MeV above the He6 ground state. We also find resonances in the 2 – , 1 + , and 0 – channels, while no low-lying resonances are present in the 0 + and 1 – channels.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1978

Ortho- and para-hydrogen in dense clouds, protoplanets, and planetary atmospheres

If ortho- and para-hydrogen achieve a thermal ratio on dynamical time scales in a molecular hydrogen cloud, then the specific heat is high enough in the temperature range 35-70 K to possibly induce hydrodynamic collapse. The ortho-para ratio in many interstellar cloud fragments is expected to meet this condition. The same may have been true for the primitive solar nebula. Detailed hydrodynamic and hydrostatic calculations are presented that show the effects of the assumed ortho-para ratio on the evolution of Jupiter during its protoplanetary phase. Some possible consequences of a thermalized ortho-para ratio in the atmospheres of the giant planets are also discussed.

Decampli, W. M.↗
DOE OSTI2024

autoGEMM: Pushing the Limits of Irregular Matrix Multiplication on Arm Architectures

This paper presents an open-source library that pushes the limits of performance portability for irregular General Matrix Multiplication (GEMM) on the widely-used Arm architectures. Our library, autoGEMM, is designed to support a wide range of Arm processors: from edge devices to HPC-grade CPUs. autoGEMM generates optimized kernels for various hardware configurations by auto-combining fragments of autogenerated micro-kernels that employ hand-written optimizations to maximize computational efficiency. We optimize the kernel pipeline by tuning the register reuse and the data load/store overlapping. In addition, we use a dynamic tiling scheme to generate balanced tile shapes. Finally, we position autoGEMM on top of the TVM framework where our dynamic tiling scheme prunes the search space for TVM to identify the optimal combination of parameters for code optimization. Evaluations on five different classes of Arm chips demonstrate the advantages of autoGEMM. For small matrices, autoGEMM achieves 98% of peak and up to 2.0x speedup over state-of-the-art libraries such as LIBXSMM and LibShalom. For irregular matrices (i.e. tall skinny and long rectangles), autoGEMM is 1.3-2.0x faster than widely-used libraries such as OpenBLAS and Eigen. autoGEMM is publicly available at: https://github.com/wudu98/autoGEMM.

Wu, Du↗
DOE OSTI2018

Activation of intact bacteria and bacterial fragments mixed with agar as cloud droplets and ice crystals in cloud chamber experiments

Biological particles, including bacteria and bacterial fragments, have beenof much interest due to the special ability of some to nucleate ice atmodestly supercooled temperatures. This paper presents results from a recentstudy conducted on two strains of cultivated bacteria which suggest thatbacterial fragments mixed with agar, and not whole bacterial cells, serve ascloud condensation nuclei (CCN). Due to the absence of whole bacteria cellsin droplets, they are unable to serve as ice nucleating particles (INPs) inthe immersion mode under the experimental conditions. Experiments wereconducted at the Aerosol Interaction and Dynamics in the Atmosphere (AIDA)cloud chamber at the Karlsruhe Institute of Technology (KIT) by injectingbacteria-containing aerosol samples into the cloud chamber and inducing cloudformation by expansion over a temperature range of -5 to -12 ° C.Cloud droplets and ice crystals were sampled through a pumped counterflowvirtual impactor inlet (PCVI) and their residuals were characterized with asingle particle mass spectrometer (miniSPLAT). The size distribution of theoverall aerosol was bimodal, with a large particle mode composed of intactbacteria and a mode of smaller particles composed of bacterial fragmentsmixed with agar that were present in higher concentrations. Results fromthree expansions with two bacterial strains indicate that the cloud dropletresiduals had virtually the same size distribution as the smaller particlesize mode and had mass spectra that closely matched those of bacterialfragments mixed with agar. The characterization of ice residuals that weresampled through an ice-selecting PCVI (IS-PCVI) also shows that the sameparticles that activate to form cloud droplets, bacteria fragments mixed withagar, were the only particle type observed in ice residuals. These resultsindicate that the unavoidable presence of agar or other growth media inall laboratory studies conducted on cultivated bacteria can greatlyaffect the results and needs to be considered when interpreting CCN and INactivation data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Photodissociation Dynamics of the Cyclohexyl Radical from the 3p Rydberg State at 248 nm

The photodissociation of jet-cooled cyclohexyl was studied by exciting the radicals to their 3p Rydberg state by using 248 nm laser light and detecting photoproducts by photofragment translational spectroscopy. Both H atom loss and dissociation to heavy fragment pairs are observed. The H atom loss channel exhibits a two-component translational energy distribution. The fast photoproduct component is attributed to impulsive cleavage directly from an excited state, likely the Rydberg 3s state, forming cyclohexene. The slow component is due to statistical decomposition of hot cyclohexyl radicals that internally convert to the ground electronic state prior to H atom loss. The fast and slow components are present in an ~0.7:1 ratio, similar to findings in other alkyl radicals. Internal conversion to the ground state also leads to ring-opening followed by dissociation to 1-buten-4-yl + ethene in comparable yield to H-loss, with the C 4 H 7 fragment containing enough internal energy to dissociate further to butadiene via H atom loss. A very minor ground-state C 5 H 8 + CH 3 channel is observed, attributed predominantly to 1,3-pentadiene formation. Lastly, the ground-state branching ratios agree well with RRKM calculations, which also predict C 4 H 6 + C 2 H 5 and C 3 H 6 + C 3 H 5 channels with similar yield to C 5 H 8 + CH 3 . If these channels were active, it was at levels too low to be observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Experimental and Theoretical Investigation of Optical Spectra of Methylene Green in Solutions

The hybrid multilevel approach based on molecular dynamics, quantum mechanics, and statistical theory has been applied to profiles of electronic absorption bands of a number of thiazine dyes (phenothiazine, methylene blue, and methylene green), whose photochemical and biological properties depend on the external medium. The effect of single fragments of the methylene green (MG) molecule on its spectral-luminescent properties is studied. The most preferred geometry for the MG molecule is identified, and its relations with the spectral properties and the solvent nature are established. The energies of the electron states are calculated, and their nature is revealed. The electrostatic potential is analyzed, and the places of the most probable interaction of the molecule with the medium are found. Conclusions on the mechanism of forming the MG absorption spectrum are made based on the observations and calculations performed within the framework of the present work. It is established that the formation of the N–H bonds leads to the formation of an inactive lower excited singlet state and delocalization of the electron charge upon excitation. The position of the maximum of the long-wavelength absorption band of the MG correlates with the donor number of solvents in the series acetonitrile < water < ethanol < isopropanol < dimethyl sulfoxide. The position of the MG electron transition in the region of 630 nm is determined by the interaction of nitrogen and sulfur atoms of the central ring rather than by the increased number of substituents in the structure of the molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Improvements to the macroscopic-microscopic approach of nuclear fission

The well-established macroscopic-microscopic (mac-mic) description of nuclear fission enables the prediction of fission-fragment yields for a broad range of fissioning systems. In this work, we present several key enhancements to this approach. We improve upon the microscopic sector of nuclear potential-energy surfaces by magnifying the resolution of the Lipkin-Nogami equations and strengthening the Strutinsky procedure, thus reducing spurious effects from the continuum. We further present a novel deterministic method for calculating fission dynamics under the assumption of strongly damped nucleonic motion. Our technique directly determines the evolution of the scissioned shape distribution according to the number of random-walk steps rather than the statistical accumulation of fission events. We show that our new technique is equivalent to the Metropolis random walk pioneered over the past decade by Randrup and colleagues. It further improves upon it because we remove the need for altering the nuclear landscape via a biased potential. With our final improvement, we calculate fission fragments mass and charge distributions using particle number projection, which affords the simultaneous calculation of both mass- and charge-yield distributions. Fission fragments are thus calculated from the quantum-mechanical A -body states of the potential-energy surface rather than from the collective mass asymmetry variable α g of the finite-range liquid-drop model used in past work. We highlight the success of our enhancements by predicting the odd-even staggering and the charge polarization for the neutron-induced fission of 233 U and 235 U .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗