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At least 1,045 records · Page 58

Solving a class of infinite-dimensional tensor eigenvalue problems by translational invariant tensor ring approximations

Here, we examine a method for solving an infinite-dimensional tensor eigenvalue problem Hx = λx, where the infinite-dimensional symmetric matrix H exhibits a translational invariant structure. We provide a formulation of this type of problem from a numerical linear algebra point of view and describe how a power method applied to e -Ht is used to obtain an approximation to the desired eigenvector. This infinite-dimensional eigenvector is represented in a compact way by a translational invariant infinite Tensor Ring (iTR). Low rank approximation is used to keep the cost of subsequent power iterations bounded while preserving the iTR structure of the approximate eigenvector. We show how the averaged Rayleigh quotient of an iTR eigenvector approximation can be efficiently computed and introduce a projected residual to monitor its convergence. In the numerical examples, we illustrate that the norm of this projected iTR residual can also be used to automatically modify the time step to ensure accurate and rapid convergence of the power method.

97 MATHEMATICS AND COMPUTING↗

Novel Concepts for High Gradient Acceleration (Final Technical Report)

We have conducted an intensive, pioneering program to demonstrate novel concepts for achieving high gradient acceleration at frequencies from the conventional microwave bands up to the millimeter wave /THz bands. High gradient accelerators hold the promise of smaller and less costly accelerators for applications ranging from the largest scale accelerators used for discovery science down to the smallest accelerators used for industrial, homeland security and medical applications. The research consisted of two major research thrusts: 1.) Structure-based wakefield accelerator (SWFA) research in collaboration with the Argonne Wakefield Accelerator research group and 2.) Millimeter Wave / THz high gradient acceleration in collaboration with SLAC. The specific goals of the research program were: Design novel metallic metamaterial structures that increase the beam-wave coupling for the accelerator mode and reduce the effect of high order modes; test novel metamaterial structures to achieve higher output power, > 1 GW at X-Band (11.7 GHz), in test at the Argonne Wakefield Accelerator (AWA); determine the experimental breakdown threshold for nanosecond-scale pulses at X-Band in testing at the AWA; test a 110 GHz accelerator structure with a field emission electron gun, built at SLAC, using pulses from a 1 MW, 110 GHz gyrotron; design, build and test a 110 GHz quasi-optical, resonant-ring pulse compressor to compress microsecond pulses from the 1 MW gyrotron into > 20 MW, 5 ns output pulses for accelerator structure testing. The proposed research program built on our successes in our research program including: Generation of 510 MW, 2.1 ns (FWHM) pulses at 11.7 GHz from a metallic metamaterial structure in test at the Argonne Wakefield Accelerator using a train of eight 65 MeV electron bunches spaced at 1.3 GHz with a total charge of 280 nC. The metamaterial structure consisted of 100 copper unit cells each consisting of a “wagon-wheel” plate and a spacer plate with a total structure length of 0.2 m. The 510 MW pulse generated an on-axis wakefield of 130 MV/m that could be used to accelerate a trailing witness bunch. Demonstration of coupling of an unprecedented rf power level of 575kW into a 110 GHz accelerator structure using a quasi-optical setup. The standing structure consisted of a central copper cavity located between two matching cavities fed by a TM01 mode. The 6 ns input pulses were sliced from 3 microsecond pulses from the gyrotron using a laser-driven silicon switch. We obtained an unprecedented high gradient up to 230MV/m corresponding to a peak surface electric field of more than 520 MV/m.

43 PARTICLE ACCELERATORS↗

Models of the Cartwheel ring galaxy: Spokes and starbursts

Recent observations of this famous ring galaxy, including optical and near-infrared CCD surface photometry, and VLA radio continuum and 21 cm line mapping (Higdon 1992b, in prep.), have inspired a renewed modeling effort. Toomre's (1978, in The Large-scale Structure of the Universe, eds. Longair and Einasto) series of restricted three-body simulations demonstrated how the multiple rings could be produced in a nearly head-on galaxy collision. New models with a halo-dominated potential based on the 21 cm rotation curve are able to reproduce such details as the spacing between rings, ring widths, offset of the nucleus, and several kinematical features, thus providing strong support for the collisional theory. The new observations have shown there are little or no old stars in Cartwheel; it may consist almost entirely of gas and stars produced as a result of compression in the ring wave. To model this process Smooth Particle Hydrodynamics (SPH) simulations of the Cartwheel disk have been performed. Fixed gravitational potentials were used to represent the Cartwheel and a roughly 30 percent mass collision partner. The interaction dynamics was treated as in the usual restricted three-body approximation, and the effects of local self-gravity between disk particles were calculated. We are particularly interested in testing the theory that enhanced star formation in waves is the result of gravitational instability in the compressed region (see e.g. Kennicutt 1989, ApJ 344, 685). The gas surface density in a number of simulations was initialized to a value slightly below the threshold for local gravitational instability throughout most of the disk. The first ring wave produces relatively modest compressions (a factor of order a few), triggering instability in a narrow range of wavelengths. Self-gravity in the disk is calculated over a comparable range of scales. Simulations were run with isothermal, adiabatic, and adiabatic with radiative cooling characterized by a relatively short timescale. The isothermal approximation is good except in the vicinity of the strong second (inner) ring, and several snapshots from one case are shown in the figure below. Flocculent spiral segments are present before the collision, and these are compressed into dense knots in the ring wave. These knots are likely to be sites of vigorous star formation. In the strong rarefaction behind the outer ring most of the knots are radially stretched and sheared, giving rise to spoke-like features. A few dense knots are evidently very tightly bound, because they retain their coherence and are stretched relatively little through the rarefaction. This is in accord with evidence for continuing star formation in some spokes (Marcum, Appleton and Higdon 1992). The number and spacing of spokes is a direct function of the scale of the gravitational instability in the disk. Thus, the gravitational instability theory, together with the hypothesis that massive stars are only formed in dense knots of gas, can account for most of the distinct morphology of the Cartwheel.

Struck-Marcell, Curtis↗

Electrical rotary joint apparatus for large space structures

A structural array and electrical rotary joint for transmitting an electrical power between large space structures having relative rotational movement is disclosed which includes large support framework structures which rotate relative to one another about a common axis of rotation. A rotary interface joint is defined between the structures. A cylindrical hub member is carried by one structure and a cylindrical hub member is carried by a support structure with a third hub member being concentrically within a fourth hub member for relative rotation. Tension connecting cables connect hub members with their associated outer structures whereby relative rotational movement between the structures is transmitted to the cylindrical hub members for unitary motion therewith. Electrical conductor brush members are carried by one hub and electrical contact rings are carried by another hub member in sliding electrical contact with the brushes for transmission of electrical power during relative rotational movement between the two support structures.

Belew, R. R.↗

Ring currents modulate optoelectronic properties of aromatic chromophores at 25 T

The properties of organic molecules can be influenced by magnetic fields, and these magnetic field effects are diverse. They range from inducing nuclear Zeeman splitting for structural determination in NMR spectroscopy to polaron Zeeman splitting organic spintronics and organic magnetoresistance. A pervasive magnetic field effect on an aromatic molecule is the aromatic ring current, which can be thought of as an induction of a circular current of π-electrons upon the application of a magnetic field perpendicular to the π-system of the molecule. While in NMR spectroscopy the effects of ring currents on the chemical shifts of nearby protons are relatively well understood, and even predictable, the consequences of these modified electronic states on the spectroscopy of molecules has remained unknown. In this work, we find that photophysical properties of model phthalocyanine compounds and their aggregates display clear magnetic field dependences up to 25 T, with the aggregates showing more drastic magnetic field sensitivities depending on the intermolecular interactions with the amplification of ring currents in stacked aggregates. These observations are consistent with ring currents measured in NMR spectroscopy and simulated in time-dependent density functional theory calculations of magnetic field-dependent phthalocyanine monomer and dimer absorption spectra. Here, we propose that ring currents in organic semiconductors, which commonly comprise aromatic moieties, may present new opportunities for the understanding and exploitation of combined optical, electronic, and magnetic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Precise Synthesis of Complex Si–Si Molecular Frameworks

In this Perspective, we highlight the emergence of target-oriented syntheses of complex molecules composed of Si–Si (oligosilanes) rather than C–C bonds. Saturated oligosilanes structurally resemble alkanes with respect to a tetrahedral geometry, a preference for a staggered conformation in linear chains, the ability to form stable small rings, and tetrahedral stereochemistry at asymmetrically functionalized Si centers. There are also critical differences, for example, differences in multiple bonding and the ability to form penta- and hexacoordinated structures, that mean that chemical reactivity and, in particular, rules for stereoselective synthesis do not cleanly translate from carbon to silicon. This Perspective will discuss recent achievements in the precise, controlled synthesis of complex molecules comprised mainly of Si–Si bonds and highlight the mechanistic insights enabling increased molecular complexity. New tools, such as electrochemical and catalytic reactions, will be discussed as well as the problem of controlling relative configuration in molecules containing multiple stereogenic-at-silicon centers. Furthermore, these synthetic achievements facilitate the discovery of new properties, including insight into light absorption, conformation, and mechanical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Preliminary structural design of a lunar transfer vehicle aerobrake

An aerobrake concept for a Lunar transfer vehicle was weight optimized through the use of the Taguchi design method, structural finite element analyses and structural sizing routines. Six design parameters were chosen to represent the aerobrake structural configuration. The design parameters included honeycomb core thickness, diameter to depth ratio, shape, material, number of concentric ring frames, and number of radial frames. Each parameter was assigned three levels. The minimum weight aerobrake configuration resulting from the study was approx. half the weight of the average of all twenty seven experimental configurations. The parameters having the most significant impact on the aerobrake structural weight were identified.

Bush, Lance B.↗

Martian Polar Vortices: Comparison of Reanalyses

The structure and evolution of the Martian polar vortices is examined using two recently available reanalysis systems: version 1.0 of the Mars Analysis Correction Data Assimilation (MACDA) and a preliminary version of the Ensemble Mars Atmosphere Reanalysis System (EMARS). There is quantitative agreement between the reanalyses in the lower atmosphere, where Mars Global Surveyor (MGS) Thermal Emission Spectrometer (TES) data are assimilated, but there are differences at higher altitudes reflecting differences in the free-running general circulation model simulations used in the two reanalyses. The reanalyses show similar potential vorticity (PV) structure of the vortices: There is near-uniform small PV equatorward of the core of the westerly jet, steep meridional PV gradients on the polar side of the jet core, and a maximum of PV located off of the pole. In maps of 30 sol mean PV, there is a near-continuous elliptical ring of high PV with roughly constant shape and longitudinal orientation from fall to spring. However, the shape and orientation of the vortex varies on daily time scales, and there is not a continuous ring of PV but rather a series of smaller scale coherent regions of high PV. The PV structure of the Martian polar vortices is, as has been reported before, very different from that of Earth's stratospheric polar vortices, but there are similarities with Earth's tropospheric vortices which also occur at the edge of the Hadley Cell, and have near-uniform small PV equatorward of the jet, and a large increase of PV poleward of the jet due to increased stratification.

Waugh, D. W.↗

What Is the Smallest Zeolite That Could Be Synthesized?**

Zeolites with a few unit cells are promising as catalyst and adsorbents. The quest to synthesize the smallest zeolites has recently resulted in 4 to 8 nm nanozeolites, about 2 to 4 unit cells. These findings pose the question of what is the smallest zeolite that could be obtained by hydrothermal synthesis. We address this question using molecular simulations and thermodynamic analysis. The simulations predict that amorphous precursors as small as 4 nm can crystallize zeolites, in agreement with the experiments. We find that interfacial forces dominate the structure of smaller particles, resulting in size-dependent compact isomers that have ring and pore distributions different from open framework zeolites. The instability of zeolites smaller than 3±0.5 nm precludes a classical mechanism of nucleation from solution or through assembly of small nanoslabs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Screening for anticancer properties of thiazolidinedione compounds in a galactose media metastatic breast cancer cell model

The metastatic tumors of breast cancer lead to the mortality of patients in part due to the failure of chemotherapeutics to reach the brain and emergence of drug resistance. With the increase in drug resistance, we focused on targeting mitochondrial metabolism, which was recently found to be a viable and novel drug target in breast cancer. Here we screened several ligands for anticancer activity in a phenotypic screen using the MTT dye as a marker for cell proliferation. MCF-7 breast cancer cells were treated with compounds in the presence of galactose to ensure mitochondrial interaction by the compounds. The lead compound of our group, NL-1, a thiazolidinedione (TZD), was found to inhibit cell proliferation with an IC{sub 50} of 7.1 μM, whereas its unsaturated derivative CI-987 was more potent with a IC{sub 50} of 3.3 μM. The TZDs were affected by substitution on both the aromatic ring and the TZD warhead. Taken together, these compounds can serve as lead structures for mitochondrial targeted drug discovery programs in breast cancer.

60 APPLIED LIFE SCIENCES↗

Bridging the Void: Halogen Bonding and Aromatic Interactions to Program Luminescence and Electronic Properties of π -Conjugated Materials in the Solid State

π-Conjugated materials are promising candidates for emerging organic optoelectronic devices empowered by molecular design. The unsolved challenges of predicting and controlling their packing as solids, central to their properties and performance, currently limits their practical application. As noncovalent interactions drive packing, control over such interactions are critical to bridging from chemical structure to functional properties. In molecular crystals, halogen bonding and interactions of aromatic rings have emerged as versatile tools for noncovalent control with tailored luminescence and electronic properties. Here, we describe how the interplay of these directional and tunable interactions can engineer properties, including stimuli-responsive behavior. Specifically, halogen bonding can provide robust designs for directing 2D molecular assembly, whereas the intentional interactions of aromatic rings can yield metastable, switchable packing modes, as well as programmed stacking between layers of chromophores. Examples, herein, demonstrate clear relationships between assembly by design and resulting solid-state properties, and strategies presented offer guidance for future designs of π-conjugated molecular materials using specific aromatic interactions and halogen bonding.

36 MATERIALS SCIENCE↗

Unraveling the influence of non-fullerene acceptor molecular packing on photovoltaic performance of organic solar cells

In non-fullerene organic solar cells, the long-range structure ordering induced by end-group π–π stacking of fused-ring non-fullerene acceptors is considered as the critical factor in realizing efficient charge transport and high power conversion efficiency. Here, we demonstrate that side-chain engineering of non-fullerene acceptors could drive the fused-ring backbone assembly from a π–π stacking mode to an intermixed packing mode, and to a non-stacking mode to refine its solid-state properties. Different from the above-mentioned understanding, we find that close atom contacts in a non-stacking mode can form efficient charge transport pathway through close side atom interactions. The intermixed solid-state packing motif in active layers could enable organic solar cells with superior efficiency and reduced non-radiative recombination loss compared with devices based on molecules with the classic end-group π–π stacking mode. Our observations open a new avenue in material design that endows better photovoltaic performance.

59 BASIC BIOLOGICAL SCIENCES↗

Synthesis of a new zinc phthalocyanine–benzoquinone rigid dyad

A new zinc phthalocyanine–benzoquinone rigid dyad, QnZnPc–G2 was synthesized as a model compound to study photo-induced charge separation mimicking natural photosynthesis. Compared to its previously reported analog, this dyad has an additional fused benzene ring between the zinc phthalocyanine (ZnPc) (donor) and benzoquinone (acceptor) moieties. The rigid structure of QnZnPc–G 2 (i.e. no rotamers) is designed to minimize the unusual electronic perturbation induced by the internal motions, which resulted in a significant increase in the lifetime of the charged separated state (from 40 ps to 252 ps). Finally, physical and photochemical properties of this new dyad were examined and discussed in this paper.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Arecibo Galaxy Environment Survey. XII. Optically Dark H i Clouds in the Leo I Group

Using data from the Arecibo Galaxy Environment Survey, we report the discovery of five H i clouds in the Leo I group without detected optical counterparts. Three of the clouds are found midway between M96 and M95, one is only from the southeast side of the well-known Leo Ring, and the fifth is relatively isolated. H i masses range from 2.6 × 10 6 M ⊙ to 9.0 × 10 6 M ⊙ , and velocity widths (W50) range from 16 to 42 km s -1 . Although a tidal origin is the most obvious explanation, this formation mechanism faces several challenges. For the most isolated cloud, the difficulties are its distance from neighboring galaxies and the lack of any signs of disturbance in the H i disks of those systems. Some of the clouds also appear to follow the baryonic Tully–Fisher relation between mass and velocity width for normal, stable galaxies, which is not expected if they are tidal in origin. Three clouds are found between M96 and M95 that have no optical counterparts but have otherwise similar properties and locations to the optically detected galaxy LeG 13. While overall we favor a tidal debris scenario to explain the clouds, we cannot rule out a primordial origin. If the clouds were produced in the same event that gave rise to the Leo Ring, they may provide important constraints on any model attempting to explain that structure.

79 ASTRONOMY AND ASTROPHYSICS↗

Radial widths, optical depths, and eccentricities of the Uranian rings

Observations of the stellar occultation by the Uranian rings of 15/16 August 1980 are used to estimate radial widths and normal optical depths for segments of rings 6, 5, 4, alpha, beta, eta, gamma, and delta. Synthetic occultation profiles are generated to match the observed light curves. A review of published data confirms the existence of width-radius relations for rings alpha and beta, and indicates that the optical depths of these two rings vary inversely with their radial widths. Masses are obtained for rings alpha and beta, on the assumption that differential precession is prevented by their self-gravity. A quantitative comparison of seven epsilon-ring occultation profiles obtained over a period of 3.4 yr reveals a consistent structure, which may reflect the presence of unresolved gaps and subrings.

Nicholson, P. D.↗

Water impact test of aft skirt end ring, and mid ring segments of the Space Shuttle Solid Rocket Booster

The results of water impact loads tests using aft skirt end ring, and mid ring segments of the Space Shuttle Solid Rocket Booster (SRB) are examined. Dynamic structural response data is developed and an evaluation of the model in various configurations is presented. Impact velocities are determined for the SRB with the larger main chute system. Various failure modes are also investigated.

Source record↗

Modification of planetary atmospheres by material from the rings

The modification of the atmospheres and ionospheres of ringed planets by the injection of ionized and neutral material from the rings is discussed, on the basis of Pioneer and Voyager observations. It is shown that although no direct evidence exists for the injection of material from the rings into the atmosphere, such an interaction could account for the observed thermal structure and ionospheric properties of Jupiter, Saturn, Uranus, and the Jovian satellite Io.

Atreya, S. K.↗

The engineering of the Voyager 2 mission to Uranus

The engineers of the Voyager 2 mission to Uranus had to deal with dwindling consumables, navigational challenges unique to the Uranian system, low light-level imaging, increasing communications problems, and failed equipment onboard the spacecraft, each of which could affect the success of the mission. The techniques for coping with each of these factors are discussed in detail. For instance, steadying of the spacecraft, achieved by cancelling the momentum change imparted to it by high-rate operations of the digital tape recorder, enhanced the data quality from several instruments, particularly the cameras. A careful power management scheme made it possible to conduct a successful radio occultation experiment which yielded detailed information on the Uranian atmospheric structure, including temperature and composition. A unique picture of the back-lit ring system was obtained.

Laeser, Richard P.↗