Publications

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We report a simple, rapid approach to synthesize water-soluble and biocompatible fluorescent quantum dot (QD) micelles by encapsulation of monodisperse, hydrophobic QDs within surfactant/lipid micelles. Analyses of UV-vis and photo luminescence spectra, along with transmission electron microscopy, indicate that the water-soluble semiconductor QD micelles are monodisperse and retain the optical properties of the original hydrophobic QDs. The QD micelles were shown to be biocompatible and exhibited little or no aggregation when taken up by cultured rat hippocampal neurons. © 2005 American Chemical Society.

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The goal of this one year LDRD was to improve the overall efficiency of InGaN LEDs by improving the extraction of light from the semiconductor chip. InGaN LEDs are currently the most promising technology for producing high efficiency blue and green semiconductor light emitters. Improving the efficiency of InGaN LEDs will enable a more rapid adoption of semiconductor based lighting. In this LDRD, we proposed to develop photonic structures to improve light extraction from nitride-based light emitting diodes (LEDs). While many advanced device geometries were considered for this work, we focused on the use of a photonic crystal for improved light extraction. Although resonant cavity LEDs and other advanced structures certainly have the potential to improve light extraction, the photonic crystal approach showed the most promise in the early stages of this short program. The photonic crystal (PX)-LED developed here incorporates a two dimensional photonic crystal, or photonic lattice, into a nitride-based LED. The dimensions of the photonic crystal are selected such that there are very few or no optical modes in the plane of the LED ('lateral' modes). This will reduce or eliminate any radiation in the lateral direction so that the majority of the LED radiation will be in vertical modes that escape the semiconductor, which will improve the light-extraction efficiency. PX-LEDs were fabricated using a range of hole diameters and lattice constants and compared to control LEDs without a photonic crystal. The far field patterns from the PX-LEDs were dramatically modified by the presence of the photonic crystal. An increase in LED brightness of 1.75X was observed for light measured into a 40 degree emission cone with a total increase in power of 1.5X for an unencapsulated LED.

STDEM is the structured mesh time-domain electromagnetic and plasma physics component of Emphasis/Nevada. This report provides a guide on using STDEM. Emphasis, the electromagnetic physics analysis system, is a suite of codes for the simulation of electromagnetic and plasma physics phenomena. The time-dependent components of Emphasis have been implemented using the Nevada framework [1]. The notation Emphasis/Nevada is used to highlight this relationship and/or distinguish the time-dependent components of Emphasis. In theory the underlying framework should have little influence on the user's interaction with the application. In practice the framework tends to be more invasive as it provides key services such as input parsing and defines fundamental concepts and terminology. While the framework offers many technological advancements from a software development point of view, from a user's perspective the key benefits of the underlying framework are the common interface for all framework physics modules as well as the ability to perform coupled physics simulations. STDEM is the structured time-domain electromagnetic and plasma physics component of Emphasis/Nevada. STDEM provides for the full-wave solution to Maxwell's equations on multi-block three-dimensional structured grids using finite-difference time-domain (FDTD) algorithms. Additionally STDEM provides for the fully relativistic, self-consistent simulation of charged particles using particle-in-cell (PIC) algorithms.

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The shock compaction behavior of a tungsten carbide powder was investigated using a new experimental design for gas-gun experiments. This design allows the Hugoniot properties to be measured with reasonably good accuracy despite the inherent difficulties involved with distended powders. The experiments also provide the first reshock state for the compacted powder. Experiments were conducted at impact velocities of 245, 500, and 711 m/s. A steady shock wave was observed for some of the sample thicknesses, but the remainder were attenuated due to release from the back of the impactor or the edge of the sample. The shock velocity for the powder was found to be quite low, and the propagating shock waves were seen to be very dispersive. The Hugoniot density for the 711 m/s experiment was close to ambient crystal density for tungsten carbide, indicating nearly complete compaction. When compared with quasi-static compaction results for the same material, the dynamic compaction data is seen to be significantly stiffer for the regime over which they overlap. Based on these initial results, recommendations are made for improving the experimental technique and for future work to improve our understanding of powder compaction.

Numerical models of complex phenomena often contain approximations due to our inability to fully model the underlying physics, the excessive computational resources required to fully resolve the physics, the need to calibrate constitutive models, or in some cases, our ability to only bound behavior. Here we illustrate the relationship between approximation, calibration, extrapolation, and model validation through a series of examples that use the linear transient convective/dispersion equation to represent the nonlinear behavior of Burgers equation. While the use of these models represents a simplification relative to the types of systems we normally address in engineering and science, the present examples do support the tutorial nature of this document without obscuring the basic issues presented with unnecessarily complex models.

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The Bryan Mound salt dome, located near Freeport, Texas, is home to one of four underground crude oil-storage facilities managed by the U. S. Department of Energy Strategic Petroleum Reserve (SPR) Program. Sandia National Laboratories, as the geotechnical advisor to the SPR, conducts site-characterization investigations and other longer-term geotechnical and engineering studies in support of the program. This report describes the conversion of two-dimensional geologic interpretations of the Bryan Mound site into three-dimensional geologic models. The new models include the geometry of the salt dome, the surrounding sedimentary units, mapped faults, and the 20 oil-storage caverns at the site. This work provides an internally consistent geologic model of the Bryan Mound site that can be used in support of future work.

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Sandia is undergoing tremendous change. Sandia's executive management recognized the need for leadership development. About ten years ago the Business, Leadership, and Management Development department in partnership with executive management developed and implemented the organizational leadership Success Profile Competencies to help address some of the changes on the horizon such as workforce losses and lack of a skill set in the area of interpersonal skills. This study addresses the need for the Business, Leadership, and Management Development department to provide statistically sound data in two areas. One is to demonstrate that the organizational 360-degree success profile assessment tool has made a difference for leaders. A second area is to demonstrate the presence of high performing leaders at the Labs. The study utilized two tools to address these two areas. Study participants were made up of individuals who have solid data on Sandia's 360-degree success profile assessment tool. The second assessment tool was comprised of those leaders who participated in the Lockheed Martin Corporation Employee Preferences Survey. Statistical data supports the connection between leader indicators and the 360-degree assessment tool. The study also indicates the presence of high performing leaders at Sandia.

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The room-temperature velocity-field characteristics for n-type gallium nitride and AlGaN/GaN heterostructures, grown epitaxially on sapphire, were determined experimentally. A pulsed voltage input and four-point measurements were used on special geometry samples to determine the electron drift velocity as a function of applied electric field in the basal plane. These measurements show apparent saturation velocities near 2.5 x 10{sup 7} cm/s at 180 kV/cm for the n-type gallium nitride and 3.1 x 10{sup 7} cm/s at 140 kV/cm for the AlGaN/GaN heterostructures. A comparison of these studies shows that the experimental velocities are close to previously published simulations based upon Monte Carlo techniques.

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The use of a lower-melting-point molten metal to join metallic components is perhaps the earliest example of processing which employs metallurgical bonding principles, having roots as far back as 4200 BC (Peaslee 2003). More than 6000 years later, brazing occupies a prominent position in our suite of joining processes where it offers cost and/or performance advantages in the fabrication of many structures. More precisely, brazing can be described as the use of a molten filler metal to wet the closely fitting faying surfaces of a joint, leading to formation of metallurgical bonds between the filler metal and substrates. Historically, brazing processes employ filler metals whose solidus temperature exceeds 723 K, as opposed to soldering processes which use lower-melting-point temperature filler materials. In the past several decades, technological advances have facilitated a broadening of applications for brazing while simultaneously contradicting some of the traditional perceptions of the process. However, many of those tenets remain appropriate for the majority of brazing processes and products. Accordingly, this article provides a brief description of traditional brazing and some important factors to be considered when designing and producing brazed structures. An additional section describes the technical advances in the field.

The effect of critical dimension (CD) variation and metallization ratio on the efficiency of energy conversion of a surface acoustic wave (SAW) correlator is examined. We find that a 10% variation in the width of finger electrodes predicts only a 1% decrease in the efficiency of energy conversion. Furthermore, our model predicts that a metallization ratio of 0.74 represents an optimum value for energy extraction from the SAW by the interdigitated transducer (IDT).

While loss of life is the operating concern of Department of Homeland Security (DHS), the security of the economy ultimately decides the success of the war on terrorism. This project focuses on mitigation, containment, response, and impact of terrorist events on the economy. Conventional economic methods are inadequate, but agent-based methods (Discrete Simulation) appears to uniquely capture the dynamics and emergent (human) behaviors.

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Red Storm is a massively parallel processor. The Red Storm design goals are: (1) Balanced system performance - CPU, memory, interconnect, and I/O; (2) Usability - functionality of hardware and software meets needs of users for Massively Parallel Computing; (3)S calability - system hardware and software scale, single cabinet system to {approx} 30,000 processor system; (4) reliability - machines tays up long enough between interrupts to make real progress on completing application run (at least 50 hours MTBI), requires full system RAS capability; (5) Upgradability - system can be upgraded with a processor swap and additional cabinets to 100T or greater; (6) red/black switching - capability to switch major portions of the machine between classified and unclassified computing environments; (7) space, power, cooling - high density, low power system; and (8) price/performance - excellent performance per dollar, use high volume commodity parts where feasible.

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Empirical studies suggest that consumption is more sensitive to current income than suggested under the permanent income hypothesis, which raises questions regarding expectations for future income, risk aversion, and the role of economic confidence measures. This report surveys a body of fundamental economic literature as well as burgeoning computational modeling methods to support efforts to better anticipate cascading economic responses to terrorist threats and attacks. This is a three part survey to support the incorporation of models of economic confidence into agent-based microeconomic simulations. We first review broad underlying economic principles related to this topic. We then review the economic principle of confidence and related empirical studies. Finally, we provide a brief survey of efforts and publications related to agent-based economic simulation.

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Resist substrates used in the LIGA process must provide high initial bond strength between the substrate and resist, little degradation of the bond strength during x-ray exposure, acceptable undercut rates during development, and a surface enabling good electrodeposition of metals. Additionally, they should produce little fluorescence radiation and give small secondary doses in bright regions of the resist at the substrate interface. To develop a new substrate satisfying all these requirements, we have investigated secondary resist doses due to electrons and fluorescence, resist adhesion before exposure, loss of fine features during extended development, and the nucleation and adhesion of electrodeposits for various substrate materials. The result of these studies is a new anodized aluminum substrate and accompanying methods for resist bonding and electrodeposition. We demonstrate successful use of this substrate through all process steps and establish its capabilities via the fabrication of isolated resist features down to 6 {micro}m, feature aspect ratios up to 280 and electroformed nickel structures at heights of 190 to 1400 {micro}m. The minimum mask absorber thickness required for this new substrate ranges from 7 to 15 {micro}m depending on the resist thickness.

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Simulations within density functional theory (DFT) are a common component of research into the physics of materials. With the broad success of DFT, it is easily forgotten that computational DFT methods invariably do not directly represent simulated properties, but require careful construction of models that are computable approximations to a physical property. Perhaps foremost among these computational considerations is the routine use of the supercell approximation to construct finite models to represent infinite systems. Pitfalls in using supercells (k-space sampling, boundary conditions, cell sizes) are often underappreciated. We present examples (e.g. vacancy defects) that exhibit a surprising or significant dependence on supercells, and describe workable solutions. We describe procedures needed to construct meaningful models for simulations of real material systems, focusing on k-space and cell size issues.

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This highly interactive workshop is designed to elicit from the participants a vision of an ideal future analytic environment for intelligence analysis, the components of such a system that are already in place or in development and the identification of needed future developments. It will cover processes and tools for enabling effective individual analysts, teams of analysts, computer mediated analysis teams and management of tasks and teams.

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Single bilayer membranes of l-palmitoyl-2-oleoyl-sn-glycero-3- phosphocholine (POPC) were formed on ordered nanocomposite and nanoporous silica thin films by fusion of small unilamellar vesicles. The structure of these membranes was investigated using neutron reflectivity. The underlying thin films were formed by evaporation induced self-assembly to obtain periodic arrangements of silica and surfactant molecules in the nanocomposite thin films, followed by photocalcination to oxidatively remove the organics and render the films nanoporous. We show that this platform affords homogeneous and continuous bilayer membranes that have promising applications as model membranes and sensors. © 2005 American Chemical Society.

Joint fuel Raman and filtered Rayleigh-scattering (FRS) imaging is demonstrated in a laminar methane-air diffusion flame. These experiments are, to our knowledge, the first reported extension of the FRS technique to nonpremixed combustion. This joint imaging approach allows for correction of the FRS images for the large variations in Rayleigh cross section that occur in diffusion flames and for a secondary measurement of fuel mole fraction. The temperature-dependent filtered Rayleigh cross sections are computed with a six-moment kinetic model for calculation of major-species Rayleigh-Brillouin line shapes and a flamelet-based model for physically judicious estimates of gas-phase chemical composition. Shot-averaged temperatures, fuel mole fractions, and fuel number densities from steady and vortex-strained diffusion flames stabilized on a Wolfhard-Parker slot burner are presented, and a detailed uncertainty analysis reveals that the FRS-measured temperatures are accurate to within ±4.5 to 6% of the local absolute temperature. © 2005 Optical Society of America.

An experiment was recently conducted in DIII-D in which 13C methane (13CH4) was injected from the upper divertor plenum into 22 identical lower single null divertor L-mode plasmas. Twenty-nine graphite tiles were subsequently removed and analyzed to determine the spatial distribution of 13C deposited on the main chamber wall and divertor. 13C coverage was mapped by ion beam analysis using the 13C(3He, p)15N nuclear reaction. This technique also measures deuterium, boron and 12C content in the near-surface region of the tiles. The measurements show the 13C is deposited mainly at the inner divertor. © 2004 Elsevier B.V. All rights reserved.

Far scrape-off layer (SOL) plasma parameters in DIII-D depend strongly on the discharge density and confinement regime. In L-mode, cross-field transport increases with the average discharge density and elevates the far SOL density, thus increasing plasma-wall contact. Far SOL density near the low field side (LFS) of the main chamber wall also increases with decreasing plasma current and with decreasing outer wall gap. In H-mode, between edge localized modes (ELMs), plasma-wall contact is weaker than in L-mode. During ELMs plasma fluxes to the LFS wall increase to, or above the L-mode levels. A large fraction of the net cross-field fluxes is convected through the SOL by large amplitude intermittent transport events. In high-density L-mode and during ELMs in H-mode, intermittent events propagate all the way to the LFS wall and may cause sputtering. © 2004 Elsevier B.V. All rights reserved.

Use of carbon in tokamaks leads to a major tritium retention issue due to co-deposition. To investigate this process a low power L-mode experiment was performed on DIII-D in which 13CH4 was puffed into the main vessel through the toroidally-symmetric pumping plenum at the top of lower single-null discharges. Subsequently, the 13C content of tiles taken from the vessel wall was measured. The interpretive OEDGE code was used to model the results. It was found that the 13C deposition pattern is controlled by: (a) source strength of 13C+, (b) Δrs, radial location of the 13C+ source, (c) D⊥, (d) M∥, the scrape-off layer parallel Mach number. Best agreement was found for (a) ∼50% conversion efficiency 13CH 4 → 13C+, (b) Δrs, ∼+3.5 cm (outboard of separatrix) near 13CH4 injection location, (c) D⊥ ∼ 0.3 m2/s, (d) M∥∼ 0.4 toward inside. © 2004 Elsevier B.V. All rights reserved.

Time-resolved measurements of deposition in current tokamaks are crucial to gain a predictive understanding of deposition with a view to mitigating tritium retention and deposition on diagnostic mirrors expected in next-step devices. Two quartz crystal microbalances have been installed on NSTX at a location 0.77 m outside the last closed flux surface. This configuration mimics a typical diagnostic window or mirror. The deposits were analyzed ex-situ and found to be dominantly carbon, oxygen and deuterium. A rear facing quartz crystal recorded deposition of lower sticking probability molecules at 10% of the rate of the front facing one. Time resolved measurements over a 4-week period with 497 discharges, recorded 29.2 μg/cm2 of deposition, however surprisingly, 15.9 μg/cm2 of material loss occurred at 7 discharges. The net deposited mass of 13.3 μg/cm2 matched the mass of 13.5 μg/cm2 measured independently by ion beam analysis. Monte Carlo modeling suggests that transient processes are likely to dominate the deposition. © 2004 Elsevier B.V. All rights reserved.

Time-of-flight secondary ion mass spectrometry (TOF-SIMS) instruments are capable of saving an entire mass spectrum at each pixel of an image, allowing for retrospective analysis of masses that were not selected for analysis during data collection. These TOF-SIMS spectral images contain a wealth of information, but few tools are available to assist the analyst in visualizing the entire raw data set and as a result, most of the data are not analyzed. Automated, nonbiased, multivariate statistical analysis (MVSA) techniques are useful for converting the massive amount of data into a smaller number of chemical components (spectra and images) that are needed to fully describe the TOF-SIMS measurement. Many samples require two back-to-back TOF-SIMS measurements in order to fully characterize the sample, one measurement of the fraction of positively charged secondary ions (positive ion fraction) and one measurement of the fraction of negatively charged secondary ions (negative ion fraction). Each measurement then needs to be individually evaluated. In this paper, we report the first MVSA analysis of a concatenated TOF-SIMS date set comprising positive ion and negative ion spectral images collected on the same region of a sample. MVSA of concatenated data sets provides results that are intuitive and fully describe the sample. The analytical insight provided by MVSA of the concatenated data set was not obtained when either polarity data set was analyzed separately. © 2005 American Chemical Society.

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The spherical harmonics (P{sub n}) approximation to the transport equation for time dependent problems has previously been treated using Riemann solvers and explicit time integration. Here we present an implicit time integration method for the P n equations using Riemann solvers. Both first-order and high-resolution spatial discretization schemes are detailed. One facet of the high-resolution scheme is that a system of nonlinear equations must be solved at each time step. This nonlinearity is the result of slope reconstruction techniques necessary to avoid the introduction of artifical extrema in the numerical solution. Results are presented that show auspicious agreement with analytical solutions using time steps well beyond the CFL limit.

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Using a multi-cellular, pathway model approach, we investigate the Drosophila sp. segmental differentiation network's stability as a function of initial conditions. While this network's functionality has been investigated in the absence of noise, this is the first work to specifically investigate how natural systems respond to random errors or noise. Our findings agree with earlier results that the overall network is robust in the absence of noise. However, when one includes random initial perturbations in intracellular protein WG levels, the robustness of the system decreases dramatically. The effect of noise on the system is not linear, and appears to level out at high noise levels.

Virtual manufacturing enterprises (VMEs) are a current, viable, and strategic form of organization for business and other organizations. The perspectives described in this literature review are based upon a basic cluster analysis that identified and classified papers into homogenous subgroups with meaningful themes, or categories. These general themes are related to strategies for business organization and advanced information technologies, virtual industrial/manufacturing organizations/enterprises, frameworks supporting virtual manufacturing enterprises (VMEs), and information technology infrastructures for VMEs.

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Materials studies of high Al-content (> 30%) AlGaN epilayers and the performance of AlGaN-based LEDs with emission wavelengths shorter than 300 nm are reported. N-type AlGaN films with Al compositions greater than 30% reveal a reduction in conductivity with increasing Al composition. The reduction of threading dislocation density from the 1-5 x10{sup 10} cm{sup -2} range to the 6-9 x 10{sup 9}cm{sup -2} range results in an improvement of electrical conductivity and Al{sub 0.90}Ga{sub 0.10}N films with n= 1.6e17 cm-3 and f{acute Y}=20 cm2/Vs have been achieved. The design, fabrication and packaging of flip-chip bonded deep UV LEDs is described. Large area (1 mm x 1 mm) LED structures with interdigitated contacts demonstrate output powers of 2.25 mW at 297 nm and 1.3 mW at 276 nm when operated under DC current. 300 f{acute Y}m x 300 f{acute Y}m LEDs emitting at 295 nm and operated at 20 mA DC have demonstrated less than 50% drop in output power after more than 2400 hours of operation. Optimization of the electron block layer in 274 nm LED structures has enabled a significant reduction in deep level emission bands, and a peak quantum well to deep level ratio of 700:1 has been achieved for 300 f{acute Y}m x 300 f{acute Y}m LEDs operated at 100 mA DC. Shorter wavelength LED designs are described, and LEDs emitting at 260 nm, 254nm and 237 nm are reported.

We have locked the frequency of a 3 THz quantum cascade laser (QCL) to that of a far-infrared gas laser with a tunable microwave offset frequency. The locked QCL line shape is essentially Gaussian, with linewidths of 65 and 141 kHz at the -3 and -10 dB levels, respectively. The lock condition can be maintained indefinitely, without requiring temperature or bias current regulation of the QCL other than that provided by the lock error signal. The result demonstrates that a terahertz QCL can be frequency controlled with 1-part-in-108 accuracy, which is a factor of 100 better than that needed for a local oscillator in a heterodyne receiver for atmospheric and astronomic spectroscopy.

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Supercomputer architects strive to maximize the performance of scientific applications. Unfortunately, the large, unwieldy nature of most scientific applications has lead to the creation of artificial benchmarks, such as SPEC-FP, for architecture research. Given the impact that these benchmarks have on architecture research, this paper seeks an understanding of how they relate to real-world applications within the Department of Energy. Since the memory system has been found to be a particularly key issue for many applications, the focus of the paper is on the relationship between how the SPEC-FP benchmarks and DOE applications use the memory system. The results indicate that while the SPEC-FP suite is a well balanced suite, supercomputing applications typically demand more from the memory system and must perform more 'other work' (in the form of integer computations) along with the floating point operations. The SPEC-FP suite generally demonstrates slightly more temporal locality leading to somewhat lower bandwidth demands. The most striking result is the cumulative difference between the benchmarks and the applications in terms of the requirements to sustain the floating-point operation rate: the DOE applications require significantly more data from main memory (not cache) per FLOP and dramatically more integer instructions per FLOP.

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The introduction of new multifunctional materials provides the potential for expanding the realm of microsystems device design and applications. Titanium nitride is identified as an attractive candidate material for use in NEMS applications given its favorable electrical, mechanical and chemical properties thereby enabling its use in high frequency applications and in harsh environments. We demonstrate TiN NEMS structures and low temperature residual stress control of the TiN comprising those structures. Potential applications of TiN as a NEMS structural material are discussed, with particular emphasis on active nanophotonic devices.

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The Explosive Destruction System (EDS) is a transportable system designed to treat chemical munitions. The EDS is transported on an open trailer that provides a mounting surface for major system components and an operator's work platform. The trailer is towed by a prime mover. An explosive containment vessel contains the shock, munition fragments, and the chemical agent during the munition opening process, and then provides a vessel for the subsequent chemical treatment of the agent. A fragmentation suppression system houses the chemical munition and protects the containment vessel from high velocity fragments. An explosive accessing system uses shaped charges to cut the munition open and attack the burster. A firing system detonates the shaped charges. A chemical feed system supplies neutralizing reagents and water to the containment vessel. A waste handling system drains the treated effluent.

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It is essential to characterize the nonlinearity in scanning probe microscopes (SPMs) in order to acquire spatial measurements with high levels of accuracy. In this paper, a new characterization method is presented that combines a high-resolution image processing technique used by the experimental mechanics community known as Digital Image Correlation (DIC) with digital images from a standard type of SPM known as an atomic force microscope (AFM). The characterization results using this new method match those from the conventional method using micromachined calibration gratings. However, the new method uses the texture of a specimen surface and not a precisely micromachined calibration grating. As a consequence, the new characterization technique is a more direct method for measuring scanning errors that can be conducted in situ when imaging a specimen surface at any scale within the scanning range of the SPM. It also has the advantage of reconstructing the position error curve more continuously with less noise than the conventional method.

This is a speculative work meant to stimulate discussion about the role of subsumability in self-similar software structures for computational simulations. As in natural phenomena, self-similar features in framework structures allow the size and complexity of code to grow without bound and still maintain apparent coherence. As in crystal growth, the coherence may be maintained by the application of a repeated pattern, or patterns may, as in fluid mechanical turbulence, be scaled by size and nested. Examples of these kinds of patterns applied to component systems in particular will be given. Conclusions and questions for discussion will be drawn regarding the applicability of these ideas to component architectures, complexity, and scientific computing.

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The dimensionless extinction coefficient, K{sub e}, was measured for soot produced in 2 m JP-8 pool fires. Light extinction and gravimetric sampling measurements were performed simultaneously at 635 and 1310 nm wavelengths at three heights in the flame zone and in the overfire region. Measured average K{sub e} values of 8.4 {+-} 1.2 at 635 nm and 8.7 {+-} 1.1 at 1310 nm in the overfire region agree well with values from 8-10 recently reported for different fuels and flame conditions. The overfire K{sub e} values are also relatively independent of wavelength, in agreement with recent findings for JP-8 soot in smaller flames. K{sub e} was nearly constant at 635 nm for all sampling locations in the large fires. However, at 1310 nm, the overfire K{sub e} was higher than in the flame zone. Chemical analysis of physically sampled soot shows variations in carbon-to-hydrogen (C/H) ratio and polycyclic aromatic hydrocarbon (PAH) concentration that may account for the smaller K{sub e} values measured in the flame zone. Rayleigh-Debye-Gans theory of scattering for polydisperse fractal aggregate (RDG-PFA) was applied to measured aggregate fractal dimensions and found to under-predict the extinction coefficient by 17-30% at 635 nm using commonly accepted refractive indices of soot, and agreed well with the experiments using the more recently published refractive index of 1.99-0.89i. This study represents the first measurements of soot chemistry, morphology, and optical properties in the flame zone of large, fully-turbulent pool fires, and emphasizes the importance of accurate measurements of optical properties both in the flame zone and overfire regions for models of radiative transport and interpretation of laser-based diagnostics of soot volume fraction and temperature.

This paper compares several linear-theory-based models for droplet shattering employed for simulations of spray impingement on flat wall surface or a circular cylinder. Numerical simulations are conducted using a stochastic separated flow (SSF) technique that includes sub-models for droplet dynamics and impact. Results for spray impingement over a flat wall indicate that the linear theory applicable for a single droplet impact over-predicts the number of satellite (or secondary) droplets upon shattering when compared to experimental data. The causes for the observed discrepancies are discussed. Numerical simulation results for spray impingement over for a circular cylinder in cross flow are obtained and discussed.

Transportation of sensitive flight hardware requires information about the expected transportation environment as well as the actual transportation environment during the part's movement--typically vibration with superimposed intermittent shocks. Each data type has different sampling, processing, and specification requirements. Analyzing shock data requires high sampling rates and leads to large file sizes. A barrier to analyzing data has been the vast quantity of information acquired. Previous approaches have focused either on manually separating data or on selectively recording extreme data. The use of an automated approach allows for quickly verifying vibration and shock levels while retaining the robustness of the underlying data set. Further, the automated approach allows the environments engineer to select criteria for shock/vibration sorting, which removes the subjectivity associated with visual differentiation. This automated technique evaluated several vehicles over four different road conditions in the same time that one data set could have been processed using visual discrimination. Automated processing of satellite shipment vibration and shock data is made thoroughly and objectively vs. traditional shock and tilt indicators. The automated technique could also be useful in processing large amounts of on-orbit data for changes in vibration signature.

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We compare inexact Newton and coordinate descent optimization methods for improving the quality of a mesh by repositioning the vertices, where the overall quality is measured by the harmonic mean of the mean-ratio metric. The effects of problem size, element size heterogeneity, and various vertex displacement schemes on the performance of these algorithms are assessed for a series of tetrahedral meshes.

Electrical breakdown simulations are carried out for liquids in response to a sub-microsecond ({approx}100-200 ns) voltage pulse. This model builds on our previous analysis and focuses particularly on the polarity effect seen experimentally in point-plane geometries. The flux-corrected transport approach is used for the numerical implementation. Our model adequately explains experimental observations of pre-breakdown current fluctuations, streamer propagation and branching as well as disparities in hold-off voltage and breakdown initiation times between the anode and cathode polarities. It is demonstrated that polarity effects basically arise from the large mobility difference between electrons and ions. The higher electron mobility leads to greater charge smearing and diffusion that impacts the local electric field distributions. Non-linear couplings between the number density, electric field and charge generation rates then collectively affect the formation of ionized channels and their temporal dynamics.

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Quantum cascade lasers that operate in the underdeveloped terahertz spectral range (1-10 THz) promise to contribute to applications in sensing, spectroscopy, and imaging. We describe our development of terahertz quantum cascade lasers based on the resonant-phonon depopulation concept and that use low-loss metal-metal waveguides for optical confinement. Two- and three-dimensional finite-element simulations of terahertz metal-metal waveguides are used to demonstrate their high modal confinement even for very narrow ridges. Also, simulations predict high facet reflectivities due to the modal impedance mismatch with free space at the sub-wavelength waveguide aperture of these metal-metal waveguides. Finally, we report the demonstration of a 2.8 THz laser that operates up to 97 K in continuous-wave mode fabricated using a Cu-Cu thermocompression bonding technique.

This paper investigates theoretically the modification of dynamical properties in a semiconductor laser by a strong injected signal. It is found that enhanced relaxation oscillations are governed by the pulsations of the intracavity field and population at frequencies determined by the injected field and cavity resonances. Furthermore, the bandwidth enhancement is associated with the undamping of the injection-induced relaxation oscillation and strong population pulsation effects. There are two limitations to the modulation-bandwidth enhancement: Overdamping of relaxation oscillation and degradation of flat response at low frequencies. The injected-laser rate-equations used in the investigation reproduce the relevant aspects of modulation-bandwidth enhancement found in the experiment on injection-locked vertical-cavity surface-emitting lasers.

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A particular inverse design problem is proposed as a benchmark for comparison of five solution techniques used in design of enclosures with radiating sources. The enclosure is three-dimensional and includes some surfaces that are diffuse and others that are specular diffuse. Two aspect ratios are treated. The problem is completely described, and solutions are presented as obtained by the Tikhonov method, truncated singular value decomposition, conjugate gradient regularization, quasi-Newton minimization, and simulated annealing. All of the solutions use a common set of exchange factors computed by Monte Carlo, and smoothed by a constrained maximum likelihood estimation technique that imposes conservation, reciprocity, and non-negativity. Solutions obtained by the various methods are presented and compared, and the relative advantages and disadvantages of these methods are summarized.

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Strength, friction, and wear are dominant factors in the performance and reliability of materials and devices fabricated using nickel based LIGA and silicon based MEMS technologies. However, the effects of frictional contacts and wear on long-term performance of microdevices are not well-defined. To address these effects on performance of LIGA nickel, we have begun a program employing nanoscratch and nanoindentation. Nanoscratch techniques were used to generate wear patterns using loads of 100, 200, 500, and 990 {micro}N with each load applied for 1, 2, 5, and 10 passes. Nanoindentation was then used to measure properties in each wear pattern correcting for surface roughness. The results showed a systematic increase in hardness with applied load and number of nanoscratch passes. The results also showed that the work hardening coefficient determined from indentation tests within the wear patterns follows the results established from tensile tests, supporting use of a nanomechanics-based approach for studying wear.

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At Sandia National Laboratories, we have built 18650 Li-ion cells with Li reference electrode for in situ characterization of electrodes including impedance and other electrochemical properties. At a 200 mA ({approx}C/5 rate) discharge, the cell gave {approx}900 mAh. Impedance measurements indicate that the anode dominates the cell impedance. For example, at 0 C, the anode and cathode impedances at 10 mHz were around 149 and 53 m{Omega}, respectively, and the total cell impedance at 10 mHz was {approx}203 m{Omega}. The three-electrode configuration also permits measurement of individual electrode voltages during charge and discharge. During discharge, while the cell voltage drops from 4.1 to 3 V, the cathode and the anode voltages change from 4.1 to 3.7 and from {approx}0 to 0.7 V, respectively. During charge, the cathode and anode voltages trace back to their initial values before discharging. The voltage swing for the anode is higher than that for the cathode. This also indicates that the impedance for the anode is higher than for the cathode. Pulse measurements on the cells indicate the voltage drop of the full-cell is equal to the sum of the anode and cathode voltage drops for a 2 A discharge pulse.

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A classical mechanistic model was developed to capture the existence of pre-sliding tangential deflection (PSTD) in contacting polysilicon and coated polysilicon surfaces. For the purposes of modeling asperity friction, experiments have shown, and been supported through detailed finite element analyses, that frictional forces developed through tangential sliding scale linearly through a material parameter known as the junction strength. A junction strength model coupled with a discrete quasi-static contact mechanics analysis, using contacting surface descriptions sampled by AFM from actual polysilicon surfaces, predicts inelastic tangential displacements that are qualitatively consistent with observed PSTD response. The simulations imply that the existence of PSTD depends not only on the spatial characteristics of contacting surfaces, but also on the local loading characteristics.

This paper presents continuum simulations of polymer flow during nanoimprint lithography (NIL). The simulations capture the underlying physics of polymer flow from the nanometer to millimeter length scale and examine geometry and thermophysical process quantities affecting cavity filling. Variations in embossing tool geometry and polymer film thickness during viscous flow distinguish different flow driving mechanisms. Three parameters can predict polymer deformation mode: cavity width to polymer thickness ratio, polymer supply ratio and capillary number. The ratio of cavity width to initial polymer film thickness determines vertically or laterally dominant deformation. The ratio of indenter width to residual film thickness measures polymer supply beneath the indenter which determines Stokes or squeeze flow. The local geometry ratios can predict a fill time based on laminar flow between plates, Stokes flow, or squeeze flow. A characteristic NIL capillary number based on geometry-dependent fill time distinguishes between capillary- or viscous-driven flows. The three parameters predict filling modes observed in published studies of NIL deformation over nanometer to millimeter length scales. The work seeks to establish process design rules for NIL and to provide tools for the rational design of NIL master templates, resist polymers and process parameters.

Certain classes of dynamic network problems can be modeled by a set of hyperbolic partial differential equations describing behavior along network edges and a set of differential and algebraic equations describing behavior at network nodes. In this paper, we demonstrate real-time performance for optimization problems in drinking water networks. While optimization problems subject to partial differential, differential, and algebraic equations can be solved with a variety of techniques, efficient solutions are difficult for large network problems with many degrees of freedom and variable bounds. Sequential optimization strategies can be inefficient for this problem due to the high cost of computing derivatives with respect to many degrees of freedom. Simultaneous techniques can be more efficient, but are difficult because of the need to solve a large nonlinear program; a program that may be too large for current solver. This study describes a dynamic optimization formulation for estimating contaminant sources in drinking water networks, given concentration measurements at various network nodes. We achieve real-time performance by combining an efficient large-scale nonlinear programming algorithm with two problem reduction techniques. D Alembert's principle can be applied to the partial differential equations governing behavior along the network edges (distribution pipes). This allows us to approximate the time-delay relationships between network nodes, removing the need to discretize along the length of the pipes. The efficiency of this approach alone, however, is still dependent on the size of the network and does not scale indefinitely to larger network models. We further reduce the problem size with a subdomain approach and solve smaller inversion problems using a geographic window around the area of contamination. We illustrate the effectiveness of this overall approach and these reduction techniques on an actual metropolitan water network model.

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Adhesion is an important factor in controlling properties and performance of thin film devices. It is a critical factor in hybrid microcircuits with multilayer films and dissimilar metal interconnects where diffusion of copper from leads during processing and environmental effects during service can modify the adhesion strength of the gold conductive films. Previous work using gold and gold-copper alloy films to simulate different stages of processing and service showed that copper in solution improved film adhesion. More importantly, it took a combination of stressed overlayers and nanoindentation to trigger interfacial fracture of the gold-copper alloy films. The improvement in performance scaled directly with an increase in film strength. However, during two years air exposure telephone cord buckles formed at the gold-copper alloy film edges, grew slowing across the film surface, and eventually covered the sample. Formation of these buckles shows that a significant degradation in interfacial fracture strength had occurred in these films. We characterized the size and shape of the blisters that formed during nanoindentation of the as-deposited films and in the films following aging. These measurements were then combined with mechanics-based models to determine residual stresses and interfacial fracture energies. This analysis shows that air aging decreased the mode I interfacial fracture energy for the gold-copper alloy film from 3.2 J/m{sup 2} to 1.5 J/m{sup 2}. A similar decrease in fracture energy has been observed for many systems exposed to hydrogen from processing and environmental exposure, including copper films, beryllium films, steels and iron- and nickel-based superalloys. This paper describes the effect of environment on resistance of gold-copper alloy film systems to premature interfacial failure, and by comparison with previous studies shows it can be attributed to hydrogen embrittlement.

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Current methodologies for the production of meso- and nanoporous materials include the use of a surfactant to produce a self-assembled template around which the material is formed. However, post-production surfactant removal often requires centrifugation, calcination, and/or solvent washing which can damage the initially formed material architecture(s). Surfactants that can be disassembled into easily removable fragments following material preparation would minimize processing damage to the material structure, facilitating formation of templated hybrid architectures. Herein, we describe the design and synthesis of novel cationic and anionic surfactants with regularly spaced unsaturation in their hydrophobic hydrocarbon tails and the first application of ring closing metathesis depolymerization to surfactant degradation resulting in the mild, facile decomposition of these new compounds to produce relatively volatile nonsurface active remnants.

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Flow patterns with both recirculating and unidirectional characteristics are useful for controlled mixing and pumping within microfluidic devices. We have developed a fabrication process that converts injection-molded polymer chips into devices that demonstrate induced-charge electroosmosis (ICEO) effects (1,2) in AC fields. Polymeric insulating posts are coated with metal to produce a nonuniform zeta potential under an applied electric field. Induced flows are analyzed by particle image velocimetry. Stable, recirculating flow patterns are discussed, along with their potential to produce well-characterized and reversible streamlines for on-chip mixing in chemical separation and synthesis devices. Asymmetric conductive features can bias the flow direction, generating unidirectional pumping in an AC field. This pumping approach will be discussed in comparison with DC electrokinetic pumps we have studied.

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The objective of this study was to quantify the hydrogen-assisted fracture susceptibility of gas-tungsten arc (GTA) welds in the nitrogen-strengthened, austenitic stainless steels 21Cr-6Ni-9Mn (21-6-9) and 22Cr-13Ni-5Mn (22-13-5). In addition, mechanisms of hydrogen-assisted fracture in the welds were identified using electron microscopy and finite-element modeling. Elastic-plastic fracture mechanics experiments were conducted on hydrogen-charged GTA welds at 25 C. Results showed that hydrogen dramatically lowered the fracture toughness from 412 kJ/m{sup 2} to 57 kJ/m{sup 2} in 21-6-9 welds and from 91 kJ/m{sup 2} to 26 kJ/m{sup 2} in 22-13-5 welds. Microscopy results suggested that hydrogen served two roles in the fracture of welds: it promoted the nucleation of microcracks along the dendritic structure and accelerated the link-up of microcracks by facilitating localized deformation. A continuum finite-element model was formulated to test the notion that hydrogen could facilitate localized deformation in the ligament between microcracks. On the assumption that hydrogen decreased local flow stress in accordance with the hydrogen-enhanced dislocation mobility argument, the finite-element results showed that deformation was localized in a narrow band between two parallel, overlapping microcracks. In contrast, in the absence of hydrogen, the finite-element results showed that deformation between microcracks was more uniformly distributed.

DNA-wrapped carbon nanotubes (DNA-CNT) have generated attention due the ability to disperse cleanly into solution, and by the possibility of sorting nanotubes according to size and conductivity. In order to learn more about the effects of DNA on the electrical transport characteristics of single wall carbon nanotubes, we fabricate and test a series of devices consisting of DNA-wrapped CNTs placed across gold, palladium, and palladium oxide electrodes. In addition, we look at how DNA functionalized CNTs react to presence of hydrogen, which has previously been shown to affect the conductivity of CNTs when in contact with palladium.

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The process of spontaneous lateral composition modulation in short-period InAs/AlAs superlattices has been investigated by grazing-incidence x-ray diffraction. We have developed a theoretical description of x-ray scattering from laterally modulated structures that makes it possible to determine the lateral composition modulation directly without assuming any structure model. From experimental intensity distributions in reciprocal space we have determined the amplitudes of the modulation and its degree of periodicity and their dependence on the number of superlattice periods. From the data it follows that the modulation process cannot be explained by bunching of monolayer steps and most likely, it is caused by stress-driven morphological instabilities of the growing surface.

We develop a reciprocal-space model that describes the (hkl) dependence of the broadened Bragg peakwidths produced by x-ray diffraction from a dislocated epilayer. We compare the model to experiments and find that it accurately describes the peakwidths of 16 different Bragg reflections in the [010] zone of both GaN and AlN heterolayers. Using lattice-distortion parameters determined by fitting the model to selected reflections, we estimate threading-dislocation densities for seven different GaN and AlGaN samples and find improved agreement with transmission electron microscopy measurements.

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Boron sub-arsenide, B{sub 12}As{sub 2}, is based on twelve-atom clusters of boron atoms and two-atom As-As chains. By contrast, SiC is a tetrahedrally bonded covalent semiconductor. Despite these fundamental differences, the basal plane hexagonal lattice constant of boron sub-arsenide is twice that of SiC. This coincidence suggests the possibility of heteroepitaxial growth of boron sub-arsenide films on properly aligned SiC. However, there are a variety of incommensurate alignments by which heteroepitaxial growth of B{sub 12}As{sub 2} on (0001) 6H-SiC can occur. In this study, we first used geometrical crystallographic considerations to describe the possible arrangements of B{sub 12}As{sub 2} on (0001) 6H-SiC. We identified four translational and two rotational variants. We then analyzed electron backscattered diffraction and transmission electron microscopy images for evidence of distinct domains of such structural variants. Micron-scale regions with each of the two possible rotational alignments of B{sub 12}As{sub 2} icosahedra with the SiC surface were seen. On a finer length scale (100-300 nm) within these regions, boron-rich boundaries were found, consistent with those between pairs of the four equivalent translational variants associated with a two-to-one lattice match. Boron-carbide reaction layers were also observed at interfaces between SiC and B{sub 12}As{sub 2}.

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We have investigated a model athermal system consisting of polystyrene (PS) nanoparticles (NPs) in PS melts. Neutron scattering shows that the chain dimensions expand in the presence of the NPs. We investigate this result theoretically using self-consistent PRISM theory, and also find an expansion in chain dimensions as a function of NP volume fraction. Recently it has been shown that nanoparticles can suppress dewetting in thin polymer films, a counterintuitive result since particles usually induce dewetting. Neutron reflectivity measurements have shown that the NPs phase separate to the surface, so one proposed mechanism for the inhibition of dewetting is that this segregation changes the surface energies. We calculate the density profiles for dilute NPs in polymer melts near a substrate using classical density functional theory, which shows that the NPs do indeed segregate to the surface.

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Computer simulation tools used to predict the energy production of photovoltaic systems are needed in order to make informed economic decisions. These tools require input parameters that characterize module performance under various operational and environmental conditions. Depending upon the complexity of the simulation model, the required input parameters can vary from the limited information found on labels affixed to photovoltaic modules to an extensive set of parameters. The required input parameters are normally obtained indoors using a solar simulator or flash tester, or measured outdoors under natural sunlight. This paper compares measured performance parameters for three photovoltaic modules tested outdoors at the National Institute of Standards and Technology (NIST) and Sandia National Laboratories (SNL). Two of the three modules were custom fabricated using monocrystalline and silicon film cells. The third, a commercially available module, utilized triple-junction amorphous silicon cells. The resulting data allow a comparison to be made between performance parameters measured at two laboratories with differing geographical locations and apparatus. This paper describes the apparatus used to collect the experimental data, test procedures utilized, and resulting performance parameters for each of the three modules. Using a computer simulation model, the impact that differences in measured parameters have on predicted energy production is quantified. Data presented for each module includes power output at standard rating conditions and the influence of incident angle, air mass, and module temperature on each module's electrical performance. Measurements from the two laboratories are in excellent agreement. The power at standard rating conditions is within 1% for all three modules. Although the magnitude of the individual temperature coefficients varied as much as 17% between the two laboratories, the impact on predicted performance at various temperature levels was minimal, less than 2%. The influence of air mass on the performance of the three modules measured at the laboratories was in excellent agreement. The largest difference in measured results between the two laboratories was noted in the response of the modules to incident angles that exceed 75 deg.

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Vapor pressure and heats of vaporization are computed for the industrial fluid properties simulation challenge (IFPSC) data set using the Towhee Monte Carlo molecular simulation program. Results are presented for the CHARMM27 and OPLS-aa force fields. Once again, the average result using multiple force fields is a better predictor of the experimental value than either individual force field.

We present an exchange-correlation functional that enables an accurate treatment of systems with electronic surfaces. The functional is developed within the subsystem functional paradigm [1], combining the local density approximation for interior regions with a new functional designed for surface regions. It is validated for a variety of materials by calculations of: (i) properties where surface effects exist, and (ii) established bulk properties. Good and coherent results are obtained, indicating that this functional may serve well as universal first choice for solid state systems. The good performance of this first subsystem functional also suggests that yet improved functionals can be constructed by this approach.

We develop a specialized treatment of electronic surface regions which, via the subsystem functional approach [1], can be used in functionals for self-consistent density-functional theory (DFT). Approximations for both exchange and correlation energies are derived for an electronic surface. An interpolation index is used to combine this surface-specific functional with a functional for interior regions. When the local density approximation (LDA) is used for the interior region, the end result is a straightforward density-gradient dependent functional that shows promising results. Further improvement of the treatment of the interior region by the use of a local gradient expansion approximation is also discussed.

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The two primary uses for SOAR are: (1) Predictive--(i) Science based process models enable optimized automated weld procedures, (ii) virtual manufacturing enables the user to ask 'what if' and quickly find the answer, (iii) with SOAR, multiple welds do not need to be made in order to determine weld effects and required parameters; and (2) Investigative--(i) welding problem mysteries can be solved by gathering evidence, identifying problem suspects, and testing with SOAR; (ii) most SOAR models are universal and can be applied to many different weld processes; and (iii) understand your welding process.

The appearance of phosphatidylserine on the membrane surface of apoptotic cells (Jurkat, CHO, HeLa) is monitored by using a family of bis(Zn{sup 2+}-2,2{prime}-dipicolylamine) coordination compounds with appended fluorescein or biotin groups as reporter elements. The phosphatidylserine affinity group is also conjugated directly to a CdSe/CdS quantum dot to produce a probe suitable for prolonged observation without photobleaching. Apoptosis can be detected under a wide variety of conditions, including variations in temperature, incubation time, and binding media. Binding of each probe appears to be restricted to the cell membrane exterior, because no staining of organelles or internal membranes is observed.

Optimization-ready reduced-order models should target a particular output functional, span an applicable range of dynamic and parametric inputs, and respect the underlying governing equations of the system. To achieve this goal, we present an approach for determining a projection basis that uses a goal-oriented, model-based optimization framework. The mathematical framework permits consideration of general dynamical systems with general parametric variations. The methodology is applicable to both linear and nonlinear systems and to systems with many input parameters. This paper focuses on an initial presentation and demonstration of the methodology on a simple linear model problem of the two-dimensional, time-dependent heat equation with a small number of inputs. For this example, the reduced models determined by the new approach provide considerable improvement over those derived using the proper orthogonal decomposition.

Ohmic contacts on p-type GaN utilizing Pd/Ir/Au metallization were fabricated and characterized. Metallized samples that were rapid thermally annealed at 400 C for 1 min exhibited linear current-voltage characteristics. Specific ohmic contact resistivities as low as 2 x 10{sup -5} {Omega} cm{sup 2} were achieved. Auger electron spectroscopy and x-ray photoelectron spectroscopy depth profiles of annealed Pd/Ir/Au contact revealed the formation of Pd- and Ir-related alloys at the metal-semiconductor junction with the creation of Ga vacancies below the contact. The excellent contact resistance obtained is attributed to the formation of these Ga vacancies which resulted in the reduction of the depletion region width at the junction.

The performance and reliability of microelectromechanical (MEMS) devices can be highly dependent on the control of the surface energetics in these structures. Examples of this sensitivity include the use of surface modifying chemistries to control stiction, to minimize friction and wear, and to preserve favorable electrical characteristics in surface micromachined structures. Silane modification of surfaces is one classic approach to controlling stiction in Si-based devices. The time-dependent efficacy of this modifying treatment has traditionally been evaluated by studying the impact of accelerated aging on device performance and conducting subsequent failure analysis. Our interest has been in identifying aging related chemical signatures that represent the early stages of processes like silane displacement or chemical modification that eventually lead to device performance changes. We employ a series of classic surface characterization techniques along with multivariate statistical methods to study subtle changes in the silanized silicon surface and relate these to degradation mechanisms. Examples include the use of spatially resolved time-of-flight secondary ion mass spectrometric, photoelectron spectroscopic, photoluminescence imaging, and scanning probe microscopic techniques to explore the penetration of water through a silane monolayer, the incorporation of contaminant species into a silane monolayer, and local displacement of silane molecules from the Si surface. We have applied this analytical methodology at the Si coupon level up to MEMS devices. This approach can be generalized to other chemical systems to address issues of new materials integration into micro- and nano-scale systems.

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Poly(N-isopropyl acrylamide) (PNIPAM) is perhaps the most well known member of the class of responsive polymers. Free PNIPAM chains have a lower critical solution temperature in water at {approx}31 C. This very sharp transition ({approx}5 C) is attributed to alterations in the hydrogen bonding interactions of the amide group. Grafted chains of PNIPAM have shown promise for creating responsive surfaces. Examples include controlling the adsorption of proteins or bacteria, regulating the flow of liquids in narrow filaments or mesoporous materials, control of enzymatic activity, and releasing the contents of liposomes. Conformational changes of the polymer are likely to play a role in some of these applications, in addition to changes in local interactions. In this work we investigated the T-dependent conformational changes of grafted PNIPAM chains in D2O using neutron reflection and AFM. The molecular weight (M) and surface density of the PNIPAM brushes were controlled using atom-transfer radical polymerization. We discovered a strong effect of surface density. At lower surface densities, in the range typically achieved with grafting-to methods, we observed very little conformational change. At higher surface densities, significant changes with T were observed. The results will be compared with numerical SCF calculations employing an effective (conc.-dependent) Flory-Huggins chi parameter extracted from the solution phase diagram. For the case of high M and high surface density, a non-monotonic change in profile shape with T was observed. This will be discussed in the context of vertical phase separation predicted for brushes of water-soluble polymers within two-state models.

Our study (1) reported on the deformation response of nanocrystalline Ni during in situ dark-field transmission electron microscopy (DFTEM) straining experiments and showed what we view as direct and compelling evidence of grain boundary-mediated plasticity. Based on their analysis of the limited experimental data we presented, however, Chen and Yan (2) propose that the reported contrast changes more likely resulted from grain growth caused by electron irradiation and applied stress rather than from plastic deformation. Here, we give specific reasons why their assertions are incorrect and discuss how the measurement approaches they have used are inappropriate. Additionally, we present further evidence that supports our original conclusions. The method Chen and Yan employed to measure displacement merely probes the in-plane (two-dimensional) components of incremental strain occurring during the very short time interval shown [figure 3 in (1)] instead of the accumulated strain. As we noted explicitly in the supporting online material in (1), the loading was applied by pulsing the displacement manually. After each small displacement pulse, the monitored area always moved significantly within or even out of the field of view. Clear images could be obtained only when the sample position stabilized within the field of view, and at that time severe deformation was nearly complete. Thus, little incremental strain occurs during this short image sequence [figure 3 in (1)], as one might expect. We believe that the images shown in figure 3 of (1) are particularly valuable in understanding deformation in nanocrystalline materials. In general, the formation process of grain agglomerates simply occurred too fast to be recorded clearly. Moreover, instead of remaining constant after formation, the sizes of the grain agglomerates changed in a rather irregular manner in responding to the deformation and fracture process (see, for example, Fig. 1, B to D). This indicates that strong grain boundary-related activity occurred inside the grain agglomerates. Figure 3 in (1), a short (0.5 s) extract from more than 6 hours of videotaped experimentation (imaged ahead of cracks), not only reveals the formation process of a grain agglomerate, but also shows conclusive evidence for grain rotation and excludes the effect of overall sample rotation. It should be noted that other small grains still exhibit some minor contrast changes in figure 3 in (1). Hence, using them as reference points yields measurements that may not be accurate to {+-}1 nm [as Chen and Yan (2) claim in their analysis] and limits the accuracy of their conclusions. Chen and Yan also claim that no deformation has occurred, yet simultaneously state that the analysis has a deformation measurement error of 0.5%. This is simply not consistent; even small strains of this order may cause plastic deformation. In contrast with previous in situ TEM experiments (3-5), the special sample design adopted in our investigation (1) ensured that all deformation was primarily concentrated in a bandlike area ahead of the propagating crack. We found that these grain agglomerates were observed only in this bandlike thinning area as a response to the applied loads (Fig. 1B). No similar phenomena were detected under the electron beam alone or in stressed areas apart from the main deformation area, and these phenomena have not been reported during in situ observations of this same material made by other researchers (5). Subsequent cracks were always observed to follow this deformation area upon further displacement pulses (Fig. 1, C and D). This clearly indicates that the enlarged agglomerates do not result simply from electron irradiation plus stress, but rather from stress-induced deformation. In their comment, Chen and Yan claimed a linear relation between 'grain' area and time based on their measurements made from figure 3 in (1) and claimed that these measurements are exactly consistent with the classical grain growth equation. However, as we noted (1), the growth in size of this agglomerate is not isotropic and occurs in an irregular manner. For example, after bright contrast emerged from a grain about 6 nm in diameter, it remained well defined in size as a single, approximately equiaxed grain until t = 0.1 s (fig. S1). We have reproduced the 'grain growth' plot of Chen and Yan (Fig. 2) using our entire video image sequence (fig. S1). Clearly, the growth in area of the agglomerate is not consistent with linear grain growth. (Unfortunately, only a portion of these data could be included in the original paper for reasons of space.) Notably, Chen and Yan did not apply a similar 'grain growth' analysis to nearby grains; this would have yielded no information in support of their argument, as those grains show essentially no growth.

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This paper surveys the needs associated with environmental monitoring and long-term environmental stewardship. Emerging sensor technologies are reviewed to identify compatible technologies for various environmental monitoring applications. The contaminants that are considered in this report are grouped into the following categories: (1) metals, (2) radioisotopes, (3) volatile organic compounds, and (4) biological contaminants. United States regulatory drivers are evaluated for different applications (e.g., drinking water, storm water, pretreatment, and air emissions), and sensor requirements are derived from these regulatory metrics. Sensor capabilities are then summarized according to contaminant type, and the applicability of the different sensors to various environmental monitoring applications is discussed.

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How might the quality of a city's delivered water be compromised through natural or malevolent causes? What are the consequences of a contamination event? What water utility assets are at greatest risk to compromise? Utility managers have been scrambling to find answers to these questions since the events of 9/11. However, even before this date utility mangers were concerned with the potential for system contamination through natural or accidental causes. Unfortunately, an integrated tool for assessing both the threat of attack/failure and the subsequent consequence is lacking. To help with this problem we combine Markov Latent Effects modeling for performing threat assessment calculations with the widely used pipe hydraulics/transport code, EPANET, for consequences analysis. Together information from these models defines the risk posed to the public due to natural or malevolent contamination of a water utility system. Here, this risk assessment framework is introduced and demonstrated within the context of vulnerability assessment for water distribution systems.

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An S-band 20 MeV electron linear accelerator formerly used for medical applications has been recommissioned to provide a wide range of photonuclear activation studies as well as various radiation effects on biological and microelectronic systems. Four radiation effect applications involving the electron/photon beams are described. Photonuclear activation of a stable isotope of oxygen provides an active means of characterizing polymer degradation. Biological irradiations of microorganisms including bacteria were used to study total dose and dose-rate effects on survivability and the adaptation of these organisms to repeated exposures. Microelectronic devices including bipolar junction transistors (BJTs) and diodes were irradiated to study photocurrent from these devices as a function of peak dose rate with comparisons to computer modeling results. In addition, the 20 MeV linac may easily be converted to a medium energy neutron source which has been used to study neutron damage effects on transistors.

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