Publications

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Solid-state {sup 1}H magic angle spinning (MAS) NMR was used to investigate sulfonated Diels-Alder poly(phenlylene) polymer membranes. Under high spinning speed {sup 1}H MAS conditions, the proton environments of the sulfonic acid and phenylene polymer backbone are resolved. A double-quantum (DQ) filter using the rotor-synchronized back-to-back (BABA) NMR multiple-pulse sequence allowed the selective suppression of the sulfonic proton environment in the {sup 1}H MAS NMR spectra. This DQ filter in conjunction with a spin diffusion NMR experiment was then used to measure the domain size of the sulfonic acid component within the membrane. In addition, the temperature dependence of the sulfonic acid spin-spin relaxation time (T{sub 2}) was determined, providing an estimate of the activation energy for the proton dynamics of the dehydrated membrane.

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The fundamental chemical behavior of the AlCl{sub 3}/SO{sub 2}Cl{sub 2} catholyte system was investigated using {sup 27}Al NMR spectroscopy, Raman spectroscopy, and single-crystal X-ray diffraction. Three major Al-containing species were found to be present in this catholyte system, where the ratio of each was dependent upon aging time, concentration, and/or storage temperature. The first species was identified as [Cl{sub 2}Al({mu}-Cl)]{sub 2} in equilibrium with AlCl{sub 3}. The second species results from the decomposition of SO{sub 2}Cl{sub 2} which forms Cl{sub 2}(g) and SO{sub 2}(g). The SO{sub 2}(g) is readily consumed in the presence of AlCl{sub 3} to form the crystallographically characterized species [Cl{sub 2}Al({mu}-O{sub 2}SCl)]{sub 2} (1). For 1, each Al is tetrahedrally (T{sub d}) bound by two terminal Cl and two {mu}-O ligands whereas, the S is three-coordinated by two {mu}-O ligands and one terminal Cl. The third molecular species also has T{sub d}-coordinated Al metal centers but with increased oxygen coordination. Over time it was noted that a precipitate formed from the catholyte solutions. Raman spectroscopic studies show that this gel or precipitate has a component that was consistent with thionyl chloride. We have proposed a polymerization scheme that accounts for the precipitate formation. Further NMR studies indicate that the precipitate is in equilibrium with the solution.

We demonstrate direct diode-bar side pumping of a Yb-doped fiber laser using embedded-mirror side pumping (EMSP). In this method, the pump beam is launched by reflection from a micro-mirror embedded in a channel polished into the inner cladding of a double-clad fiber (DCF). The amplifier employed an unformatted, non-lensed, ten-emitter diode bar (20 W) and glass-clad, polarization-maintaining, large-mode-area fiber. Measurements with passive fiber showed that the coupling efficiency of the raw diode-bar output into the DCF (ten launch sites) was {approx}84%; for comparison, the net coupling efficiency using a conventional, formatted, fiber-coupled diode bar is typically 50-70%, i.e., EMSP results in a factor of 2-3 less wasted pump power. The slope efficiency of the side-pumped fiber laser was {approx}80% with respect to launched pump power and 24% with respect to electrical power consumption of the diode bar; at a fiber-laser output power of 7.5 W, the EMSP diode bar consumed 41 W of electrical power (18% electrical-to-optical efficiency). When end pumped using a formatted diode bar, the fiber laser consumed 96 W at 7.5 W output power, a factor of 2.3 less efficient, and the electrical-to-optical slope efficiency was lower by a factor of 2.0. Passive-fiber measurements showed that the EMSP alignment sensitivity is nearly identical for a single emitter as for the ten-emitter bar. EMSP is the only method capable of directly launching the unformatted output of a diode bar directly into DCF (including glass-clad DCF), enabling fabrication of low-cost, simple, and compact, diode-bar-pumped fiber lasers and amplifiers.

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Spreading of bacteria in a highly advective, disordered environment is examined. Predictions of super-diffusive spreading for a simplified reaction-diffusion equation are tested. Concentration profiles display anomalous growth and super-diffusive spreading. A perturbation analysis yields a crossover time between diffusive and super-diffusive behavior. The time's dependence on the convection velocity and disorder is tested. Like the simplified equation, the full linear reaction-diffusion equation displays super-diffusive spreading perpendicular to the convection. However, for mean positive growth rates the full nonlinear reaction-diffusion equation produces symmetric spreading with a Fisher wavefront, whereas net negative growth rates cause an asymmetry, with a slower wavefront velocity perpendicular to the convection.

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Chemical crosslinking is an important tool for probing protein structure and protein-protein interactions. The approach usually involves crosslinking of specific amino acids within a folded protein or protein complex, enzymatic digestion of the crosslinked protein(s), and identification of the resulting crosslinked peptides by liquid chromatography/mass spectrometry (LC/MS). In this manner, distance constraints are obtained for residues that must be in close proximity to one another in the native structure or complex. As the complexity of the system under study increases, for example, a large multi-protein complex, simply measuring the mass of a crosslinked species will not always be sufficient to determine the identity of the crosslinked peptides. In such a case, tandem mass spectrometry (MS/MS) could provide the required information if the data can be properly interpreted. In MS/MS, a species of interest is isolated in the gas phase and allowed to undergo collision induced dissociation (CID). Because the gas-phase dissociation pathways of peptides have been well studied, methods are established for determining peptide sequence by MS/MS. However, although crosslinked peptides dissociate through some of the same pathways as isolated peptides, the additional dissociation pathways available to the former have not been studied in detail. Software such as MS2Assign has been written to assist in the interpretation of MS/MS from crosslinked peptide species, but it would be greatly enhanced by a more thorough understanding of how these species dissociate. We are thus systematically investigating the dissociation pathways open to crosslinked peptide species. A series of polyalanine and polyglycine model peptides have been synthesized containing one or two lysine residues to generate defined inter- and intra-molecular crosslinked species, respectively. Each peptide contains 11 total residues, and one arginine residue is present at the carboxy terminus to mimic species generated by tryptic digestion. The peptides have been allowed to react with a series of commonly used crosslinkers such as DSS, DSG, and DST. The tandem mass spectra acquired for these crosslinked species are being examined as a function of crosslinker identity, site(s) of crosslinking, and precursor charge state. Results from these model studies and observations from actual experimental systems are being incorporated into the MS2Assign software to enhance our ability to effectively use chemical crosslinking in protein complex determination.

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The Surface Evolver was used to compute the equilibrium microstructure of random soap foams with bidisperse cell-size distributions and to evaluate topological and geometric properties of the foams and individual cells. The simulations agree with the experimental data of Matzke and Nestler for the probability {rho}(F) of finding cells with F faces and its dependence on the fraction of large cells. The simulations also agree with the theory for isotropic Plateau polyhedra (IPP), which describes the F-dependence of cell geometric properties, such as surface area, edge length, and mean curvature (diffusive growth rate); this is consistent with results for polydisperse foams. Cell surface areas are about 10% greater than spheres of equal volume, which leads to a simple but accurate relation for the surface free energy density of foams. The Aboav-Weaire law is not valid for bidisperse foams.

Bulk migration of particles towards regions of lower shear occurs in suspensions of neutrally buoyant spheres in Newtonian fluids undergoing creeping flow in the annular region between two rotating, coaxial cylinders (a wide-gap Couette). For a monomodal suspension of spheres in a viscous fluid, dimensional analysis indicates that the rate of migration at a given concentration should scale with the square of the sphere radius. However, a previous experimental study showed that the rate of migration of spherical particles at 50% volume concentration actually scaled with the sphere radius to approximately the 2.9 power.

Three nested molybdenum wire arrays with initial outer diameters of 45, 50, and 55 mm were imploded by the - 20 MA, 90 ns rise-time current pulse of Sandia's Z accelerator. The implosions generated Mo plasmas with {approx} 10% of the array's initial mass reaching Ne-like and nearby ionization stages. These ions emitted 2-4 keV L-shell x rays with radiative powers approaching 10 TW. Mo L-shell spectra with axial and temporal resolution were captured and have been analyzed using a collisional-radiative model. The measured spectra indicate significant axial variation in the electron density, which increases from a few times 10{sup 20} cm{sup -3} at the cathode up to - 3 x 10{sup 21} cm{sup -3} near the middle of the 20 mm plasma column (8 mm from the anode). Time-resolved spectra indicate that the peak electron density is reached before the peak of the L-shell emission and decreases with time, while the electron temperature remains within 10% of 1.7 keV over the 20-30 ns L-shell radiation pulse. Finally, while the total yield, peak total power, and peak L-shell power all tended to decrease with increasing initial wire array diameters, the L-shell yield and the average plasma conditions varied little with the initial wire array diameter.

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ODRPAC (TOMS Algorithm 676) has provided a complete package for weighted orthogonal distance regression for many years. The code is complete with user selectable reporting facilities, numerical and analytic derivatives, derivative checking, and many more features. The foundation for the algorithm is a stable and efficient trust region Levenberg-Marquardt minimizer that exploits the structure of the orthogonal distance regression problem. ODRPAC95 is a modification of the original ODRPAC code that adds support for bound constraints, uses the newer Fortran 95 language, and simplifies the interface to the user called subroutine.

We consider the accuracy of predictions made by integer programming (IP) models of sensor placement for water security applications. We have recently shown that IP models can be used to find optimal sensor placements for a variety of different performance criteria (e.g. minimize health impacts and minimize time to detection). However, these models make a variety of simplifying assumptions that might bias the final solution. We show that our IP modeling assumptions are similar to models developed for other sensor placement methodologies, and thus IP models should give similar predictions. However, this discussion highlights that there are significant differences in how temporal effects are modeled for sensor placement. We describe how these modeling assumptions can impact sensor placements.

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A focused ion beam (FIB) is used to accurately sculpt predetermined micron-scale, curved shapes in a number of solids. Using a digitally scanned ion beam system, various features are sputtered including hemispheres and sine waves having dimensions from 1-50 {micro}m. Ion sculpting is accomplished by changing pixel dwell time within individual boustrophedonic scans. The pixel dwell times used to sculpt a given shape are determined prior to milling and account for the material-specific, angle-dependent sputter yield, Y({theta}), as well as the amount of beam overlap in adjacent pixels. A number of target materials, including C, Au and Si, are accurately sculpted using this method. For several target materials, the curved feature shape closely matches the intended shape with milled feature depths within 5% of intended values.

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Ccaffeine is a Common Component Architecture (CCA) framework devoted to high-performance computing. In this note we give an overview of the system features of Ccaffeine and CCA that support component-based HPC application development. Object-oriented, single-threaded and lightweight, Ccaffeine is designed to get completely out of the way of the running application after it has been composed from components. Ccaffeine is one of the few frameworks, CCA or otherwise, that can compose and run applications on a parallel machine interactively and then automatically generate a static, possibly self-tuning, executable for production runs. Users can experiment with and debug applications interactively, improving their productivity. When the application is ready, a script is automatically generated, parsed and turned into a static executable for production runs. Within this static executable, dynamic replacement of components can be performed by self-tuning applications.

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In recent years, several integer programming models have been proposed to place sensors in municipal water networks in order to detect intentional or accidental contamination. Although these initial models assumed that it is equally costly to place a sensor at any place in the network, there clearly are practical cost constraints that would impact a sensor placement decision. Such constraints include not only labor costs but also the general accessibility of a sensor placement location. In this paper, we extend our integer program to explicitly model the cost of sensor placement. We partition network locations into groups of varying placement cost, and we consider the public health impacts of contamination events under varying budget constraints. Thus our models permit cost/benefit analyses for differing sensor placement designs. As a control for our optimization experiments, we compare the set of sensor locations selected by the optimization models to a set of manually-selected sensor locations.

Electrical operation of III-Nitride light emitting diodes (LEDs) with photonic crystal structures is demonstrated. Employing photonic crystal structures in III-Nitride LEDs is a method to increase light extraction efficiency and directionality. The photonic crystal is a triangular lattice formed by dry etching into the III-Nitride LED. A range of lattice constants is considered (a {approx} 270-340nm). The III-Nitride LED layers include a tunnel junction providing good lateral current spreading without a semi-absorbing metal current spreader as is typically done in conventional III-Nitride LEDs. These photonic crystal III-Nitride LED structures are unique because they allow for carrier recombination and light generation proximal to the photonic crystal (light extraction area) yet displaced from the absorbing metal contact. The photonic crystal Bragg scatters what would have otherwise been guided modes out of the LED, increasing the extraction efficiency. The far-field light radiation patterns are heavily modified compared to the typical III-Nitride LED's Lambertian output. The photonic crystal affects the light propagation out of the LED surface, and the radiation pattern changes with lattice size. LEDs with photonic crystals are compared to similar III-Nitride LEDs without the photonic crystal in terms of extraction, directionality, and emission spectra.

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Experimental evidence suggests that the energy balance between processes in play during wire array implosions is not well understood. In fact the radiative yields can exceed by several times the implosion kinetic energy. A possible explanation is that the coupling from magnetic energy to kinetic energy as magnetohydrodynamic plasma instabilities develop provides additional energy. It is thus important to model the instabilities produced in the after implosion stage of the wire array in order to determine how the stored magnetic energy can be connected with the radiative yields. To this aim three-dimensional hybrid simulations have been performed. They are initialized with plasma radial density profiles, deduced in recent experiments [C. Deeney et al., Phys. Plasmas 6, 3576 (1999)] that exhibited large x-ray yields, together with the corresponding magnetic field profiles. Unlike previous work, these profiles do not satisfy pressure balance and differ substantially from those of a Bennett equilibrium. They result in faster growth with an associated transfer of magnetic energy to plasma motion and hence kinetic energy.

Pulsed power driven metallic wire-array Z pinches are the most powerful and efficient laboratory x-ray sources. Furthermore, under certain conditions the soft x-ray energy radiated in a 5 ns pulse at stagnation can exceed the estimated kinetic energy of the radial implosion phase by a factor of 3 to 4. A theoretical model is developed here to explain this, allowing the rapid conversion of magnetic energy to a very high ion temperature plasma through the generation of fine scale, fast-growing m=0 interchange MHD instabilities at stagnation. These saturate nonlinearly and provide associated ion viscous heating. Next the ion energy is transferred by equipartition to the electrons and thus to soft x-ray radiation. Recent time-resolved iron spectra at Sandia confirm an ion temperature T{sub i} of over 200 keV (2 x 10{sup 9} degrees), as predicted by theory. These are believed to be record temperatures for a magnetically confined plasma.

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