Depression is a major workplace concern with significant impact on employee productivity, attendance and “presenteeism” and often affects the company bottom line in areas such as cost impact, employee morale, worker turnover and affected families. However, despite the frequent challenge of depression in the workplace, EAPs are often not well-equipped to fully address these employees. Often, the individual will either be directed to a 24 hour call center or seen briefly onsite by an EAP professional and referred to a treating provider without a full assessment or comprehensive approach. Diagnostic practices may be informal without use of validated tools and without a full assessment of risk or identification of appropriate level of care. However, the EAP may be ideally placed within an organization to have a significant positive impact on this condition. This article will summarize my recommendations regarding EAP strategies for optimizing assessment and care for employees who are struggling with depression. I will also briefly review a working model for the assessment and treatment of depression that we have developed at my company using best practices and a collaborative model for tracking outcomes.
The accelerated aging behavior and aging state of a 30 year old field retrieved polysulfide elastomer was examined. The material is used as an environmental thread sealant for a stainless steel bolt in a steel threaded insert in an aluminum assembly. It is a two component curable polysulfide elastomer that is commercially available in a similar formulation as was applied 30 years ago. The primary goal of this study was to establish if aging over 30 years under moderate aging conditions (mostly ambient temperature and humidity) resulted in significant property changes, or if accelerated aging could identify developing aging pathways which would prevent the extended use of this material. The aging behavior of this material was examined in three ways: A traditional accelerated thermo-oxidative aging study between 95 to 140°C which focused on physical and chemical properties changes, an evaluation of the underlying oxidation rates between RT and 125°C, and an assessment of the aging state of a small 30 year old sample. All three data sets were used to establish aging characteristics, their time evolution, and to extrapolate the observed behavior to predict performance limits at RT. The accelerated aging study revealed a relatively high average activation energy of ~130 kJ/mol which gives overconfident performance predictions. Oxidation rates showed a decreasing behavior with aging time and a lower E a of ~84 kJ/mol from time - temperature superposition , but also predicted sufficient additional performance at RT. Consistent with these projections for extended RT performance, only small changes were observed for the 30 year old material. Extrapolations using this partially aged material also predict ongoing use as a viable option. Unexpected RT degradation could only develop into a concern should the oxidation rate not trend lower over time as was observed at elevated temperature. Considering all data acquired in this limited aging study , there are no immediately apparent concerns with this material for ongoing use. ACKNOWLEDGEMENTS We thank Lisa Deibler for providing us with a small sample of field aged and new commercial material.
In coded aperture imaging, one of the most important factors determining the quality of reconstructed images is the choice of mask/aperture pattern. In many applications, uniformly redundant arrays (URAs) are widely accepted as the optimal mask pattern. Under ideal conditions, thin and highly opaque masks, URA patterns are mathematically constructed to provide artifact-free reconstruction however, the number of URAs for a chosen number of mask elements is limited and when highly penetrating particles such as fast neutrons and high-energy gamma-rays are being imaged, the optimum is seldom achieved. In this case more robust mask patterns that provide better reconstructed image quality may exist. Through the use of heuristic optimization methods and maximum likelihood expectation maximization (MLEM) image reconstruction, we show that for both point and extended neutron sources a random mask pattern can be optimized to provide better image quality than that of a URA.
Typically, when three or more antenna beams along a single axis are required, the answer has been multiple antenna phase-centers, essentially a phase-monopulse system. Such systems and their design parameters are well-reported in the literature. Less appreciated is that three or more antenna beams can also be generated in an amplitude-monopulse fashion. Consequently, design guidelines and performance analysis of such antennas is somewhat under-reported in the literature. We provide discussion herein of three beams arrayed in a single axis with an amplitude-monopulse configuration.
An improved system was developed to recover the initial parameters and operating conditions from spent nuclear fuel. This work is an expansion of a previous proof-of-concept system developed by the author. The improved system increases the fidelity of the forward model within the spent fuel forensic inverse analysis using two unique methodologies. The first improvement consists of developing a system to accurately create one-group neutron crosssection libraries for any user-specified reactor system. As such, a detailed model using the depletion code MONTEBURNS is developed. During MONTEBURNS execution, cross-section libraries are generated at every user specified burnup step in time. These libraries could be developed for many reactor systems, then housed in a database and used for analyzing spent fuel.
Ormond, Eugene C.; Bozman, Dan R.; Garcia, Michael R.; Henderson, David J.; Hogge, Keith W.; Huber, Steven R.; Larsen, Monty L.; Misch, Michael K.; Mitton, Charles V.; Molina, Isidro; Nelson, Daniel S.; Stucki, Kyle M.
Storage systems are a foundational component of computational, experimental, and observational science today. The success of Department of Energy (DOE) activities in these areas is inextricably tied to the usability, performance, and reliability of storage and input/output (I/O) technologies.
Sandia journal manuscript; Not yet accepted for publication
Ferson, Scott; Kreinovich, Vladik; Grinzburg, Lev; Myers, Davis; Sentz, Kari
This report summarizes a variety of the most useful and commonly applied methods for obtaining Dempster-Shafer structures, and their mathematical kin probability boxes, from empirical information or theoretical knowledge. The report includes a review of the aggregation methods for handling agreement and conflict when multiple such objects are obtained from different sources.
Sandia journal manuscript; Not yet accepted for publication
Ferson, Scott; Nelsen, Roger B.; Hajagos, Janos; Berleant, Daniel J.; Zhang, Jianzhong; Tucker, W.T.; Ginzburg, Lev R.; Oberkampf, William L.
This report summarizes methods to incorporate information (or lack of information) about inter-variable dependence into risk assessments that use Dempster-Shafer theory or probability bounds analysis to address epistemic and aleatory uncertainty. The report reviews techniques for simulating correlated variates for a given correlation measure and dependence model, computation of bounds on distribution functions under a specified dependence model, formulation of parametric and empirical dependence models, and bounding approaches that can be used when information about the intervariable dependence is incomplete. The report also reviews several of the most pervasive and dangerous myths among risk analysts about dependence in probabilistic models.
Ormond, Eugene C.; Bozman, Dan R.; Garcia, Michael R.; Henderson, David J.; Hogge, Keith W.; Huber, Steven R.; Larsen, Monty L.; Misch, Michael K.; Mitton, Charles V.; Molina, Isidro; Nelson, Daniel S.; Stucki, Kyle M.
Weak link (WL)/strong link (SL) systems are important parts of the overall operational design of high - consequence systems. In such designs, the SL system is very robust and is intended to permit operation of the entire system under, and only under, intended conditions. In contrast, the WL system is intended to fail in a predictable and irreversible manner under accident conditions and render the entire system inoperable before an accidental operation of the SL system. The likelihood that the WL system will fail to d eactivate the entire system before the SL system fails (i.e., degrades into a configuration that could allow an accidental operation of the entire system) is referred to as probability of loss of assured safety (PLOAS). This report describes the Fortran 90 program CPLOAS_2 that implements the following representations for PLOAS for situations in which both link physical properties and link failure properties are time - dependent: (i) failure of all SLs before failure of any WL, (ii) failure of any SL before f ailure of any WL, (iii) failure of all SLs before failure of all WLs, and (iv) failure of any SL before failure of all WLs. The effects of aleatory uncertainty and epistemic uncertainty in the definition and numerical evaluation of PLOAS can be included in the calculations performed by CPLOAS_2. Keywords: Aleatory uncertainty, CPLOAS_2, Epistemic uncertainty, Probability of loss of assured safety, Strong link, Uncertainty analysis, Weak link
To address a variety of difficulties surrounding the use of finite element analysis (FEA) in product development at Sandia, this research explored a 'designerly' insertion of FEA into the design-build-test product development cycle. Designerly FEA is characterized by the use of simplified FEA models, designer-friendly FEA software, an FEA analyst embedded in the product design team, relative comparisons of design options, and a deliberate leveraging of routine prototype testing to collect model validation data. Two case study projects were used to explore the impact of this approach on the product development teams' thinking and perceptions of FEA. The case study data was collected using mixed methods and analyzed using a theory-building approach. The results were synthesized into a framework describing how the use of FEA to build confidence in a product design is related to the process by which product development teams gain or lose confidence in FEA itself. The implications may extend to other organizations that desire to increase the impact of simulation technologies in their product development process.
An assessment of the effects of cation concentration on the thermophysical properties of salts in the temperature range of 300 to 500°C was investigated. The latent heat and density exhibit a statistically relevant dependence upon mixtures, while heat capacity, viscosity, and thermal conductivity did not exhibit statistical differences among mixtures in the range of temperature studied. Heat capacity tended to be nearly flat while in the liquid state for mixtures at each temperature. Density of the mixtures decreases linearly with temperature. Mixture composition influenced density, with a relative variation up to 2% over the temperature range investigated. Viscosity decreased as a function of temperature in a non-linear fashion and methods used here tended to exhibit a higher value than literature values. Thermal conductivity used laser flash and transient wire methods. Transient wire found no differences between mixtures within repeatability of the measurement, while laser flash was found to not work well for molten nitrate salts due to the large error.
Tensor factorizations with nonnegativity constraints have found application in analysing data from cyber traffic, social networks, and other areas. We consider application data best described as being generated by a Poisson process (e.g. count data), which leads to sparse tensors that can be modelled by sparse factor matrices. In this paper, we investigate efficient techniques for computing an appropriate canonical polyadic tensor factorization based on the Kullback–Leibler divergence function. We propose novel subproblem solvers within the standard alternating block variable approach. Our new methods exploit structure and reformulate the optimization problem as small independent subproblems. We employ bound-constrained Newton and quasi-Newton methods. Finally, we compare our algorithms against other codes, demonstrating superior speed for high accuracy results and the ability to quickly find sparse solutions.
In this study, the properties of mechanically stable single-nanoparticle (NP)-thick membranes have largely been studied at room temperature. How these membranes soften as nanoparticle ligands disorder with increasing temperature is unknown. Molecular dynamics simulations are used to probe the temperature dependence of the mechanical and nanostructural properties of nanoparticle membranes made of 6 nm diameter Au nanoparticles coated with dodecanethiol ligands and terminated with either methyl (CH3) or carboxyl (COOH) terminal groups. For methyl-terminated ligands, interactions along the alkane chain provide mechanical stiffness, with a Young's modulus of 1.7 GPa at 300 K. For carboxyl-terminated chains, end-group interactions are significant, producing stiffer membranes at all temperatures, with a Young's modulus of 3.8 GPa at 300 K. For both end-group types, membrane stiffness is reduced to zero at about 400 K. Ligand structure and mechanical properties of membranes at 300 K that have been annealed at 400 K are comparable to samples that do not undergo thermal annealing.
TlBr is promising for g- and x- radiation detection, but suffers from rapid performance degradation under the operating external electric fields. To enable molecular dynamics (MD) studies of this degradation, we have developed a Stillinger-Weber type of TlBr interatomic potential. During this process, we have also addressed two problems of wider interests. First, the conventional Stillinger-Weber potential format is only applicable for tetrahedral structures (e.g., diamond-cubic, zinc-blende, or wurtzite). Here we have modified the analytical functions of the Stillinger-Weber potential so that it can now be used for other crystal structures. Second, past modifications of interatomic potentials cannot always be applied by a broad community because any new analytical functions of the potential would require corresponding changes in the molecular dynamics codes. Here we have developed a polymorphic potential model that simultaneously incorporates Stillinger-Weber, Tersoff, embedded-atom method, and any variations (i.e., modified functions) of these potentials. As a result, we have implemented this polymorphic model in MD code LAMMPS, and demonstrated that our TlBr potential enables stable MD simulations under external electric fields.
Atmospheric inversions are frequently used to estimate fluxes of atmospheric greenhouse gases (e.g., biospheric CO2 flux fields) at Earth's surface. These inversions typically assume that flux departures from a prior model are spatially smoothly varying, which are then modeled using a multi-variate Gaussian. When the field being estimated is spatially rough, multi-variate Gaussian models are difficult to construct and a wavelet-based field model may be more suitable. Unfortunately, such models are very high dimensional and are most conveniently used when the estimation method can simultaneously perform data-driven model simplification (removal of model parameters that cannot be reliably estimated) and fitting. Such sparse reconstruction methods are typically not used in atmospheric inversions. In this work, we devise a sparse reconstruction method, and illustrate it in an idealized atmospheric inversion problem for the estimation of fossil fuel CO2 (ffCO2) emissions in the lower 48 states of the USA. Our new method is based on stagewise orthogonal matching pursuit (StOMP), a method used to reconstruct compressively sensed images. Our adaptations bestow three properties to the sparse reconstruction procedure which are useful in atmospheric inversions. We have modified StOMP to incorporate prior information on the emission field being estimated and to enforce non-negativity on the estimated field. Finally, though based on wavelets, our method allows for the estimation of fields in non-rectangular geometries, e.g., emission fields inside geographical and political boundaries. Our idealized inversions use a recently developed multi-resolution (i.e., wavelet-based) random field model developed for ffCO2 emissions and synthetic observations of ffCO2 concentrations from a limited set of measurement sites. We find that our method for limiting the estimated field within an irregularly shaped region is about a factor of 10 faster than conventional approaches. It also reduces the overall computational cost by a factor of 2. Further, the sparse reconstruction scheme imposes non-negativity without introducing strong nonlinearities, such as those introduced by employing log-transformed fields, and thus reaps the benefits of simplicity and computational speed that are characteristic of linear inverse problems.
In this study, the magnetized liner inertial fusion concept [S. A. Slutz et al., Phys. Plasmas17, 056303 (2010)] utilizes a magnetic field and laser heating to relax the pressure requirements of inertial confinement fusion. The first experiments to test the concept [M. R. Gomez et al., Phys. Rev. Lett. 113, 155003 (2014)] were conducted utilizing the 19 MA, 100 ns Z machine, the 2.5 kJ, 1 TW Z Beamlet laser, and the 10 T Applied B-field on Z system. Despite an estimated implosion velocity of only 70 km/s in these experiments, electron and ion temperatures at stagnation were as high as 3 keV, and thermonuclear deuterium-deuterium neutron yields up to 2 × 1012 have been produced. X-ray emission from the fuel at stagnation had widths ranging from 50 to 110 μm over a roughly 80% of the axial extent of the target (6–8 mm) and lasted approximately 2 ns. X-ray yields from these experiments are consistent with a stagnation density of the hot fuel equal to 0.2–0.4 g/cm3. In these experiments, up to 5 ×1010 secondary deuterium-tritium neutrons were produced. Given that the areal density of the plasma was approximately 1–2 mg/cm2, this indicates the stagnation plasma was significantly magnetized, which is consistent with the anisotropy observed in the deuterium-tritium neutron spectra. Control experiments where the laser and/or magnetic field were not utilized failed to produce stagnation temperatures greater than 1 keV and primary deuterium-deuterium yields greater than 1010. An additional control experiment where the fuel contained a sufficient dopant fraction to substantially increase radiative losses also failed to produce a relevant stagnation temperature. The results of these experiments are consistent with a thermonuclear neutron source.
Direct visualization and tracking of small particles at high spatial and temporal resolution provides a powerful approach to probing complex dynamics and interactions in chemical and biological processes. Analysis of the rotational dynamics of particles adds a new dimension of information that is otherwise impossible to obtain with conventional 3-D particle tracking. In this review, we survey recent advances in single-particle rotational tracking, with highlights on the rotational tracking of optically anisotropic Janus particles. Furthermore, strengths and weaknesses of the various particle tracking methods, and their applications are discussed.
This paper focuses on the combustion chemistry of 2-methylfuran (2-MF), a potential biofuel, and it is built on the previous work of Tran et al. [Combust. Flame 161 (2014) 766]. In their work, they had combined detailed flame chemistry modeling with flame speciation data based on flame-sampling molecular beam mass spectrometry (MBMS) with electron ionization and gas chromatography with MS detection. In this work, we significantly extend those previous studies by in-situ isomer-resolving species identification and quantification. Specifically, we have determined the detailed chemical structure of a premixed laminar 2-MF flame using flame-sampling high-resolution MBMS with synchrotron-generated vacuum-ultraviolet radiation. Mole fraction profiles of 60 intermediate, reactant, and product species were measured in order to assess the pollutant potential of this possible next-generation biofuel. Special emphasis is paid towards the fuel's ability to form aromatic and oxygenated intermediates during incomplete combustion processes, with the latter species representing a variety of different classes including alcohols, ethers, enols, ketones, aldehydes, acids, and ketenes. Whenever possible the experimental data are compared to the results of model calculations using the 2-MF combustion chemistry model of Tran et al., but it should be noted that many newly detected species are not included in the calculations. The experimental data presented in this work provides guidance towards to development of a next-generation 2-MF combustion chemistry model.
The transport properties of ceramic materials strongly depend on oxygen activity, which is tuned by changing the partial oxygen pressure (pO2) prior to and during measurement. Within, we describe an instrument for highly stable measurements of Seebeck coefficient and electrical resistivity at temperatures up to 1300 K with controlled oxygen partial pressure. An all platinum construction is used to avoid potential materials instabilities that can cause measurement drift. Two independent heaters are employed to establish a small temperature gradient for Seebeck measurements, while keeping the average temperature constant and avoiding errors associated with pO2-induced drifts in thermocouple readings. Oxygen equilibrium is monitored using both an O2 sensor and the transient behavior of the resistance as a proxy. A pO2 range of 10-25–100 atm can be established with appropriate gas mixtures. Seebeck measurements were calibrated against a high purity platinum wire, Pt/Pt–Rh thermocouple wire, and a Bi2Te3 Seebeck coefficient Standard Reference Material. To demonstrate the utility of this instrument for oxide materials we present measurements as a function of pO2 on a 1 % Nb-doped SrTiO3 single crystal, and show systematic changes in properties consistent with oxygen vacancy defect chemistry. Thus, an approximately 11% increase in power factor over a pO2 range of 10-19–10-8 atm at 973 K for the donor-doped single crystals is observed.
Electrodeposited metallic lithium is an ideal negative battery electrode, but nonuniform microstructure evolution during cycling leads to degradation and safety issues. A better understanding of the Li plating and stripping processes is needed to enable practical Li-metal batteries. Here we use a custom microfabricated, sealed liquid cell for in situ scanning transmission electron microscopy (STEM) to image the first few cycles of lithium electrodeposition/dissolution in liquid aprotic electrolyte at submicron resolution. Cycling at current densities from 1 to 25 mA/cm2 leads to variations in grain structure, with higher current densities giving a more needle-like, higher surface area deposit. The effect of the electron beam was explored, and it was found that, even with minimal beam exposure, beam-induced surface film formation could alter the Li microstructure. The electrochemical dissolution was seen to initiate from isolated points on grains rather than uniformly across the Li surface, due to the stabilizing solid electrolyte interphase surface film. We discuss the implications for operando STEM liquid-cell imaging and Li-battery applications.
Garcia, Gustavo A.; Tang, Xiaofeng; Gil, Jean F.; Nahon, Laurent; Ward, Michael; Batut, Sebastien; Fittschen, Christa; Taatjes, Craig A.; Osborn, David L.
We present a microwave discharge flow tube coupled with a double imaging electron/ion coincidence device and vacuum ultraviolet (VUV) synchrotron radiation. The system has been applied to the study of the photoelectron spectroscopy of the well-known radicals OH and OD. The coincidence imaging scheme provides a high selectivity and yields the spectra of the pure radicals, removing the ever-present contributions from excess reactants, background, or secondary products, and therefore obviating the need for a prior knowledge of all possible byproducts. The photoelectron spectra encompassing the X3Σ- ground state of the OH+ and OD+ cations have been extracted and the vibrational constants compared satisfactorily to existing literature values. Future advantages of this approach include measurement of high resolution VUV spectroscopy of radicals, their absolute photoionization cross section, and species/isomer identification in chemical reactions as a function of time.
Yilmaz, Nadir; Vigil, Francisco M.; Vigil, Miquela S.; Branam, Robert; Tolendino, Greg; Gill, Walter; Donaldson, Burl
Aluminum is commonly used for structural applications in the aerospace industry because of its high strength in relation to its weight. It is necessary to understand the mechanical response of aluminum structures at elevated temperatures such as those experienced in a fire. Aluminum alloys exhibit many complicated behaviors that require further research and understanding, such as aluminum combustion, oxide skin formation and creep behavior. This paper discusses the effect of grain orientation on aluminum deformation subjected to heating at incipient melt conditions. Experiments were conducted by applying a vertical compressive force to aluminum alloy 7075 block test specimens. Compression testing was done on test specimens with the applied load on the long transverse and short transverse orientations. Results showed that the grain orientation significantly influences aluminum's strength and mode of failure.
In this study, we describe for the first time how biological nanomotors may be used to actively self-assemble mesoscale networks composed of diblock copolymer nanotubes. The collective force generated by multiple kinesin nanomotors acting on a microtubule filament is large enough to overcome the energy barrier required to extract nanotubes from polymer vesicles comprised of poly(ethylene oxide-b-butadiene) in spite of the higher force requirements relative to extracting nanotubes from lipid vesicles. Nevertheless, large-scale polymer networks were dynamically assembled by the motors. These networks displayed enhanced robustness, persisting more than 24 h post-assembly (compared to 4–5 h for corresponding lipid networks). The transport of materials in and on the polymer membranes differs substantially from the transport on analogous lipid networks. Specifically, our data suggest that polymer mobility in nanotubular structures is considerably different from planar or 3D structures, and is stunted by 1D confinement of the polymer subunits. Moreover, quantum dots adsorbed onto polymer nanotubes are completely immobile, which is related to this 1D confinement effect and is in stark contrast to the highly fluid transport observed on lipid tubules.
We investigated the combustion process in a dual-fuel, reactivity-controlled compression-ignition (RCCI) engine using a combination of optical diagnostics and chemical kinetics modeling to explain the role of equivalence ratio, temperature, and fuel reactivity stratification for heat-release rate control. An optically accessible engine is operated in the RCCI combustion mode using gasoline primary reference fuels (PRF). A well-mixed charge of iso-octane (PRF = 100) is created by injecting fuel into the engine cylinder during the intake stroke using a gasoline-type direct injector. Later in the cycle, n-heptane (PRF = 0) is delivered through a centrally mounted diesel-type common-rail injector. This injection strategy generates stratification in equivalence ratio, fuel blend, and temperature. The first part of this study uses a high-speed camera to image the injection events and record high-temperature combustion chemiluminescence. Moreover, the chemiluminescence imaging showed that, at the operating condition studied in the present work, mixtures in the squish region ignite first, and the reaction zone proceeds inward toward the center of the combustion chamber. The second part of this study investigates the charge preparation of the RCCI strategy using planar laser-induced fluorescence (PLIF) of a fuel tracer under non-reacting conditions to quantify fuel concentration distributions prior to ignition. The fuel-tracer PLIF data show that the combustion event proceeds down gradients in the n-heptane distribution. The third part of the study uses chemical kinetics modeling over a range of mixtures spanning the distributions observed from the fuel-tracer fluorescence imaging to isolate the roles of temperature, equivalence ratio, and PRF number stratification. The simulations predict that PRF number stratification is the dominant factor controlling the ignition location and growth rate of the reaction zone. Equivalence ratio has a smaller, but still significant, influence. Lastly, temperature stratification had a negligible influence due to the NTC behavior of the PRF mixtures.
We investigated error and uncertainty in Raman thermal conductivity measurements via finite element based numerical simulation of two geometries often employed -- Joule-heating of a wire and laser-heating of a suspended wafer. Using this methodology, the accuracy and precision of the Raman-derived thermal conductivity are shown to depend on (1) assumptions within the analytical model used in the deduction of thermal conductivity, (2) uncertainty in the quantification of heat flux and temperature, and (3) the evolution of thermomechanical stress during testing. Apart from the influence of stress, errors of 5% coupled with uncertainties of ±15% are achievable for most materials under conditions typical of Raman thermometry experiments. Error can increase to >20%, however, for materials having highly temperature dependent thermal conductivities or, in some materials, when thermomechanical stress develops concurrent with the heating. A dimensionless parameter -- termed the Raman stress factor -- is derived to identify when stress effects will induce large levels of error. Together, the results compare the utility of Raman based conductivity measurements relative to more established techniques while at the same time identifying situations where its use is most efficacious.
Mixtures of light elements with heavy elements are important in inertial confinement fusion. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT-MD) at elevated temperature and pressure is used to obtain the thermodynamic state properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. To validate these simulations, we have performed shock compression experiments using the Sandia Z-Machine. A bond tracking analysis correlates the sharp rise in the Hugoniot curve with the completion of dissociation in ethane. The DFT-based simulation results compare well with the experimental data along the principal Hugoniots and are used to provide insight into the dissociation and temperature along the Hugoniots as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for several compositions suggesting a limiting compression for C-C bonded systems.
We report here the characteristics of photoelectrochemical (PEC) etching of epitaxial InGaN semiconductor thin films using a narrowband laser with a linewidth less than ∼1 nm. In the initial stages of PEC etching, when the thin film is flat, characteristic voltammogram shapes are observed. At low photo-excitation rates, voltammograms are S-shaped, indicating the onset of a voltage-independent rate-limiting process associated with electron-hole-pair creation and/or annihilation. At high photo-excitation rates, voltammograms are superlinear in shape, indicating, for the voltage ranges studied here, a voltage-dependent rate-limiting process associated with surface electrochemical oxidation. As PEC etching proceeds, the thin film becomes rough at the nanoscale, and ultimately the self-limiting etch kinetics lead to an ensemble of nanoparticles. This change in InGaN film volume and morphology leads to a characteristic dependence of PEC etch rate on time: an incubation time, followed by a rise, then a peak, then a slow decay.
Yersinia enterocolitica is typically considered an extracellular pathogen; however, during the course of an infection, a significant number of bacteria are stably maintained within host cell vacuoles. Little is known about this population and the role it plays during an infection. To address this question and to elucidate the spatially and temporally dynamic gene expression patterns of Y. enterocoliticabiovar 1B through the course of an in vitro infection, transcriptome sequencing and differential gene expression analysis of bacteria infecting murine macrophage cells were performed under four distinct conditions. Bacteria were first grown in a nutrient-rich medium at 26°C to establish a baseline of gene expression that is unrelated to infection. The transcriptomes of these bacteria were then compared to bacteria grown in a conditioned cell culture medium at 37°C to identify genes that were differentially expressed in response to the increased temperature and medium but not in response to host cells. Infections were then performed, and the transcriptomes of bacteria found on the extracellular surface and intracellular compartments were analyzed individually. The upregulated genes revealed potential roles for a variety of systems in promoting intracellular virulence, including the Ysa type III secretion system, the Yts2 type II secretion system, and the Tad pilus. It was further determined that mutants of each of these systems had decreased virulence while infecting macrophages. Overall, these results reveal the complete set of genes expressed by Y. enterocolitica in response to infection and provide the groundwork for future virulence studies.
Until recently, modern theory has lacked a fundamentally based model to predict the operating pressures where classical sprays transition to dense-fluid mixing with diminished surface tension. In this paper, such a model is presented to quantify this transition for liquid-oxygen–hydrogen and n-decane–gaseous-oxygen injection processes. The analysis reveals that respective molecular interfaces break down not necessarily because of vanishing surface tension forces but instead because of the combination of broadened interfaces and a reduction in mean free molecular path. When this occurs, the interfacial structure itself enters the continuum regime, where transport processes rather than intermolecular forces dominate. Using this model, regime diagrams for the respective systems are constructed that show the range of operating pressures and temperatures where this transition occurs. The analysis also reveals the conditions where classical spray dynamics persists even at high supercritical pressures. As a result, it demonstrates that, depending on the composition and temperature of the injected fluids, the injection process can exhibit either classical spray atomization, dense-fluid diffusion-dominated mixing, or supercritical mixing phenomena at chamber pressures encountered in state-of-the-art liquid rocket engines.
Graphene films grown by vapour deposition tend to be polycrystalline due to the nucleation and growth of islands with different in-plane orientations. Here, using low-energy electron microscopy, we find that micron-sized graphene islands on Ir(111) rotate to a preferred orientation during thermal annealing. We observe three alignment mechanisms: the simultaneous growth of aligned domains and dissolution of rotated domains, that is, â €- ripeningâ €™; domain boundary motion within islands; and continuous lattice rotation of entire domains. By measuring the relative growth velocity of domains during ripening, we estimate that the driving force for alignment is on the order of 0.1â €‰meV per C atom and increases with rotation angle. A simple model of the orientation-dependent energy associated with the moiré corrugation of the graphene sheet due to local variations in the graphene-substrate interaction reproduces the results. This work suggests new strategies for improving the van der Waals epitaxy of 2D materials.
A design of experiments approach was used to describe process parameter—spray pattern relationships in the Twin Wire Arc process using zinc feed stock in a TAFA 8835 (Praxair, Concord, NH, USA) spray torch. Specifically, the effects of arc current, primary atomizing gas pressure, and secondary atomizing gas pressure on spray pattern size, spray pattern flatness, spray pattern eccentricity, and coating deposition rate were investigated. Process relationships were investigated with the intent of maximizing or minimizing each coating property. It was determined that spray pattern area was most affected by primary gas pressure and secondary gas pressure. Pattern eccentricity was most affected by secondary gas pressure. Pattern flatness was most affected by primary gas pressure. Lastly, coating deposition rate was most affected by arc current.
High-energy short-pulse lasers are pushing the limits of plasma-based particle acceleration, x-ray generation, and high-harmonic generation by creating strong electromagnetic fields at the laser focus where electrons are being accelerated to relativistic velocities. Understanding the relativistic electron dynamics is key for an accurate interpretation of measurements. We present a unified and self-consistent modeling approach in quantitative agreement with measurements and differing trends across multiple target types acquired from two separate laser systems, which differ only in their nanosecond to picosecond-scale rising edge. Insights from high-fidelity modeling of laser-plasma interaction demonstrate that the ps-scale, orders of magnitude weaker rising edge of the main pulse measurably alters target evolution and relativistic electron generation compared to idealized pulse shapes. This can lead for instance to the experimentally observed difference between 45 MeV and 75 MeV maximum energy protons for two nominally identical laser shots, due to ps-scale prepulse variations. Our results indicate that the realistic inclusion of temporal laser pulse profiles in modeling efforts is required if predictive capability and extrapolation are sought for future target and laser designs or for other relativistic laser ion acceleration schemes.
Time-resolved measurements of carrier recombination are reported for a midwave infrared InAs/InAs0.66Sb0.34 type-II superlattice (T2SL) as a function of pump intensity and sample temperature. By including the T2SL doping level in the analysis, the Shockley-Read-Hall (SRH), radiative, and Auger recombination components of the carrier lifetime are uniquely distinguished at each temperature. SRH is the limiting recombination mechanism for excess carrier densities less than the doping level (the low-injection regime) and temperatures less than 175 K. A SRH defect energy of 95 meV, either below the T2SL conduction-band edge or above the T2SL valence-band edge, is identified. Auger recombination limits the carrier lifetimes for excess carrier densities greater than the doping level (the high-injection regime) for all temperatures tested. Additionally, at temperatures greater than 225 K, Auger recombination also limits the low-injection carrier lifetime due to the onset of the intrinsic temperature range and large intrinsic carrier densities. Radiative recombination is found to not have a significant contribution to the total lifetime for all temperatures and injection regimes, with the data implying a photon recycling factor of 15. Using the measured lifetime data, diffusion currents are calculated and compared to calculated Hg1-xCdxTe dark current, indicating that the T2SL can have a lower dark current with mitigation of the SRH defect states. These results illustrate the potential for InAs/InAs1-xSbx T2SLs as absorbers in infrared photodetectors.
Vascomax® maraging C250 and C300 alloys were dynamically characterized in tension with Kolsky tension bar techniques. Compared with conventional Kolsky tension bar experiments, a pair of lock nuts was used to minimize the pseudo stress peak and a laser system was applied to directly measure the specimen displacement. Dynamic engineering stress–strain curves of the C250 and C300 alloys were obtained in tension at 1000 and 3000 s–1. The dynamic yield strengths for both alloys were similar, but significantly higher than those obtained from quasi-static indentation tests. Both alloys exhibited insignificant strain-rate effect on dynamic yield strength. The C300 alloy showed approximately 10 % higher in yield strength than the C250 alloy at the same strain rates. Necking was observed in both alloys right after yield. The Bridgman correction was applied to calculate the true stress and strain at failure for both alloys. The true failure stress showed a modest strain rate effect for both alloys but no significant difference between the two alloys at the same strain rate. As a result, the C250 alloy was more ductile than the C300 alloy under dynamic loading.
The appropriateness of treating crossing seams of electronic states of different spins as nonadiabatic transition states in statistical calculations of spin-forbidden reaction rates is considered. We show that the spin-forbidden reaction coordinate, the nuclear coordinate perpendicular to the crossing seam, is coupled to the remaining nuclear degrees of freedom. We found that this coupling gives rise to multidimensional effects that are not typically included in statistical treatments of spin-forbidden kinetics. Three qualitative categories of multidimensional effects may be identified: static multidimensional effects due to the geometry-dependence of the local shape of the crossing seam and of the spin–orbit coupling, dynamical multidimensional effects due to energy exchange with the reaction coordinate during the seam crossing, and nonlocal(history-dependent) multidimensional effects due to interference of the electronic variables at second, third, and later seam crossings. Nonlocal multidimensional effects are intimately related to electronic decoherence, where electronic dephasing acts to erase the history of the system. A semiclassical model based on short-time full-dimensional trajectories that includes all three multidimensional effects as well as a model for electronic decoherence is presented. The results of this multidimensional nonadiabatic statistical theory (MNST) for the 3O + CO → CO2 reaction are compared with the results of statistical theories employing one-dimensional (Landau–Zener and weak coupling) models for the transition probability and with those calculated previously using multistate trajectories. The MNST method is shown to accurately reproduce the multistate decay-of-mixing trajectory results, so long as consistent thresholds are used. Furthermore, the MNST approach has several advantages over multistate trajectory approaches and is more suitable in chemical kinetics calculations at low temperatures and for complex systems. The error in statistical calculations that neglect multidimensional effects is shown to be as large as a factor of 2 for this system, with static multidimensional effects identified as the largest source of error.
Based on the ensemble-averaged velocity results, flow asymmetry characterized by the swirl center offset and the associated tilting of the vortex axis is quantified. The observed vertical tilting of swirl center axis is similar for tested swirl ratios (2.2 and 3.5), indicating that the details of the intake flows are not of primary importance to the late-compression mean flow asymmetry. Instead, the geometry of the piston pip likely impacts the flow asymmetry. The PIV results also confirm the numerically simulated flow asymmetry in the early and late compression stroke: at BDC, the swirl center is located closer to the exhaust valves for swirl-planes farther away from the fire deck; near TDC, the swirl center is located closer to the intake valves for swirl-planes farther away from the fire deck. It is evident from experimentally determined velocity fields that the transition between these two asymmetries has a different path for various swirl ratios, suggesting the influence of intake port flows. Flow field asymmetry can lead to an asymmetric mixture preparation in Diesel engines. To understand the evolution of this asymmetry, it is necessary to characterize the in-cylinder flow over the full compression stroke. Moreover, since bowl-in-piston cylinder geometries can substantially impact the in-cylinder flow, characterization of these flows requires the use of geometrically correct pistons. In this work, the flow has been visualized via a transparent piston top with a realistic bowl geometry, which causes severe experimental difficulties due to the spatial and temporal variation of the optical distortion. An advanced optical distortion correction method is described to allow reliable particle image velocimetry (PIV) measurements through the full compression stroke.
A detailed understanding of the various factors affecting the trends in gross-indicated thermal efficiency with changes in key operating parameters has been carried out, applied to a one-liter displacement single-cylinder boosted Low-Temperature Gasoline Combustion (LTGC) engine. This work systematically investigates how the supplied fuel energy splits into the following four energy pathways: gross-indicated thermal efficiency, combustion inefficiency, heat transfer and exhaust losses, and how this split changes with operating conditions. Additional analysis is performed to determine the influence of variations in the ratio of specific heat capacities (γ) and the effective expansion ratio, related to the combustion-phasing retard (CA50), on the energy split. Heat transfer and exhaust losses are computed using multiple standard cycle analysis techniques. The various methods are evaluated in order to validate the trends. This work focuses on explaining the trends in thermal efficiency and the various energy-loss terms for independent sweeps of fueling rate, intake temperature and engine speed. Trends in thermal efficiency can be well-explained by considering variations in combustion efficiency, CA50 retard, γ and heat transfer. By identifying the energy losses, these results provide a new understanding that can help to optimize the thermal efficiency across the load/speed range in LTGC engines. Of particular importance, a picture is provided of how the heat transfer varies with changes in engine operating conditions. For example, results indicate that CA50 and the magnitude of the acoustic oscillations (i.e. knock) are fundamental parameters affecting the heat transfer.
Low-temperature gasoline combustion (LTGC), based on the compression ignition of a premixed or partially premixed dilute charge, can provide thermal efficiencies (TE) and maximum loads comparable to those of turbo-charged diesel engines, and ultra-low NOx and particulate emissions. Intake boosting is key to achieving high loads with dilute combustion, and it also enhances the fuel's autoignition reactivity, reducing the required intake heating or hot residuals. These effects have the advantages of increasing TE and charge density, allowing greater timing retard with good stability, and making the fuel Φ- sensitive so that partial fuel stratification (PFS) can be applied for higher loads and further TE improvements. However, at high boost the autoignition reactivity enhancement can become excessive, and substantial amounts of EGR are required to prevent overly advanced combustion. Accordingly, an experimental investigation has been conducted to determine how the tradeoff between the effects of intake boost varies with fuel-type and its impact on load range and TE. Five fuels are investigated: a conventional AKI=87 petroleum-based gasoline (E0), and blends of 10 and 20% ethanol with this gasoline to reduce its reactivity enhancement with boost (E10 and E20). Furthermore, a second zero-ethanol gasoline with AKI=93 (matching that of E20) was also investigated (CF-E0), and some neat ethanol data are also reported.
In this work computational and experimental approaches are combined to characterize in-cylinder flow structures and local flow field properties during operation of the Sandia 1.9L light-duty optical Diesel engine. A full computational model of the single-cylinder research engine was used that considers the complete intake and exhaust runners and plenums, as well as the adjustable throttling devices used in the experiments to obtain different swirl ratios. The in-cylinder flow predictions were validated against an extensive set of planar PIV measurements at different vertical locations in the combustion chamber for different swirl ratio configurations. Principal Component Analysis was used to characterize precession, tilting and eccentricity, and regional averages of the in-cylinder turbulence properties in the squish region and the piston bowl. Complete sweeps of the port throttle configurations were run to study their effects on the flow structure, together with their correlation with the swirl ratio. Significant deviations between the flows in the piston bowl and squish regions were observed. Piston bowl design, more than the swirl ratio, was identified to foster flow homogeneity between these two regions. Also, analysis of the port-induced flow showed that port geometry, more than different intake port mass flow ratios, can improve turbulence levels in-cylinder.
We investigate the mixing, penetration, and ignition characteristics of high-pressure n-dodecane sprays having a split injection schedule (0.5/0.5 dwell/0.5 ms) in a pre-burn combustion vessel at ambient temperatures of 750 K, 800 K and 900 K. High-speed imaging techniques provide a time-resolved measure of vapor penetration and the timing and progression of the first- and second-stage ignition events. Simultaneous single-shot planar laser-induced fluorescence (PLIF) imaging identifies the timing and location where formaldehyde (CH2O) is produced from first-stage ignition and consumed following second-stage ignition. At the 900-K condition, the second injection penetrates into high-temperature combustion products remaining in the near-nozzle region from the first injection. Consequently, the ignition delay for the second injection is shorter than that of the first injection (by a factor of two) and the second injection ignites at a more upstream location near the liquid length. At the 750 K and 800 K conditions, high-temperature ignition does not occur in the near-nozzle region after the end of the first injection, though formaldehyde remains from first-stage reactions. Under these conditions, the second injection penetrates into cool-flame products that are slightly elevated in temperature (∼100 K) relative to the ambient. This modest temperature increase and the availability of reactive cool-flame products reduces the first- and second-stage ignition delay of the second injection by a factor of approximately two relative to the first injection. At the 750-K ambient condition, high-temperature ignition of the first injection does not occur until the second injection enriches the very fuel-lean downstream regions.
We experimentally demonstrate efficient third harmonic generation from an indium tin oxide nanofilm (λ/42 thick) on a glass substrate for a pump wavelength of 1.4 μm. A conversion efficiency of 3.3 × 10-6 is achieved by exploiting the field enhancement properties of the epsilon-near-zero mode with an enhancement factor of 200. This nanoscale frequency conversion method is applicable to other plasmonic materials and reststrahlen materials in proximity of the longitudinal optical phonon frequencies.
Planar laser-induced incandescence (LII) imaging is reported at repetition rates up to 100 kHz using a burst-mode laser system to enable studies of soot formation dynamics in highly turbulent flames. To quantify the accuracy and uncertainty of relative soot volume fraction measurements, the temporal evolution of the LII field in laminar and turbulent flames is examined at various laser operating conditions. Under high-speed repetitive probing, it is found that LII signals are sensitive to changes in soot physical characteristics when operating at high laser fluences within the soot vaporization regime. For these laser conditions, strong planar LII signals are observed at measurement rates up to 100 kHz but are primarily useful for qualitative tracking of soot structure dynamics. However, LII signals collected at lower fluences allow sequential planar measurements of the relative soot volume fraction with a sufficient signal-to-noise ratio at repetition rates of 10-50 kHz. Guidelines for identifying and avoiding the onset of repetitive probe effects in the LII signals are discussed, along with other potential sources of measurement error and uncertainty.
For more than a decade now, biomolecular systems have served as an inspiration for the development of synthetic nanomaterials and systems that are capable of reproducing many of unique and emergent behaviors of living systems. In addition, one intriguing element of such systems may be found in a specialized class of proteins known as biomolecular motors that are capable of performing useful work across multiple length scales through the efficient conversion of chemical energy. Microtubule (MT) filaments may be considered within this context as their dynamic assembly and disassembly dissipate energy, and perform work within the cell. MTs are one of three cytoskeletal filaments in eukaryotic cells, and play critical roles in a range of cellular processes including mitosis and vesicular trafficking. Based on their function, physical attributes, and unique dynamics, MTs also serve as a powerful archetype of a supramolecular filament that underlies and drives multiscale emergent behaviors. In this review, we briefly summarize recent efforts to generate hybrid and composite nanomaterials using MTs as biomolecular scaffolds, as well as computational and synthetic approaches to develop synthetic one-dimensional nanostructures that display the enviable attributes of the natural filaments.
We present a model of behavioral dynamics that combines a social network-based opinion dynamics model with behavioral mapping. The behavioral component is discrete and history-dependent to represent situations in which an individual’s behavior is initially driven by opinion and later constrained by physiological or psychological conditions that serve to maintain the behavior. Individuals are modeled as nodes in a social network connected by directed edges. Parameter sweeps illustrate model behavior and the effects of individual parameters and parameter interactions on model results. Mapping a continuous opinion variable into a discrete behavioral space induces clustering on directed networks. Clusters provide targets of opportunity for influencing the network state; however, the smaller the network the greater the stochasticity and potential variability in outcomes. This has implications both for behaviors that are influenced by close relationships verses those influenced by societal norms and for the effectiveness of strategies for influencing those behaviors.
We describe a correlation between electrical resistivity and grain size for PVD synthesized polycrystalline oxide-hardened metal-matrix thin films in oxide-dilute (<5 vol. % oxide phase) compositions. The correlation is based on the Mayadas-Shatzkes (M-S) electron scattering model, predictive of grain size evolution as a function of composition in the oxide-dilute regime for 2 μm thick Au-ZnO films. We describe a technique to investigate grain boundary (GB) mobility and the thermal stability of GBs based on in situelectrical resistivity measurements during annealing experiments, interpreted using a combination of the M-S model and the Michels et al. model describing solute drag stabilized grain growth kinetics. Using this technique, activation energy and pre-exponential Arrhenius parameter values of Ea = 21.6 kJ/mol and Ao = 2.3 × 10-17 m2/s for Au-1 vol. % ZnO and Ea =12.7 kJ/mol and Ao = 3.1 × 10-18 m2/s for Au-2 vol.% ZnO were determined. In the oxide-dilute regime, the grain size reduction of the Au matrix yielded a maximum hardness of 2.6 GPa for 5 vol. % ZnO. A combined model including percolation behavior and grain refinement is presented that accurately describes the composition dependent change in electrical resistivity throughout the entire composition range for Au-ZnO thin films. As a result, the proposed correlations are supported by microstructural characterization using transmission electron microscopy and electron diffraction mapping for grain size determination.
Watson, Jean-Paul; Guo, Ge; Hackebeil, Gabriel; Ryan, Sarah M.; Woodruff, David L.
We present a method for integrating the Progressive Hedging (PH) algorithm and the Dual Decomposition (DD) algorithm of Carøe and Schultz for stochastic mixed-integer programs. Based on the correspondence between lower bounds obtained with PH and DD, a method to transform weights from PH to Lagrange multipliers in DD is found. Fast progress in early iterations of PH speeds up convergence of DD to an exact solution. As a result, we report computational results on server location and unit commitment instances.
The influence of a dilute InxGa1-xN (x ∼ 0.03) underlayer (UL) grown below a single In0.16Ga0.84N quantum well (SQW), within a light-emitting diode (LED), on the radiative efficiency and deep level defect properties was studied using differential carrier lifetime (DCL) measurements and deep level optical spectroscopy (DLOS). DCL measurements found that inclusion of the UL significantly improved LED radiative efficiency. At low current densities, the non-radiative recombination rate of the LED with an UL was found to be 3.9 times lower than the LED without an UL, while the radiative recombination rates were nearly identical. This suggests that the improved radiative efficiency resulted from reduced non-radiative defect concentration within the SQW. DLOS measurement found the same type of defects in the InGaN SQWs with and without ULs. However, lighted capacitance-voltage measurements of the LEDs revealed a 3.4 times reduction in a SQW-related near-mid-gap defect state for the LED with an UL. Quantitative agreement in the reduction of both the non-radiative recombination rate (3.9×) and deep level density (3.4×) upon insertion of an UL corroborates deep level defect reduction as the mechanism for improved LED efficiency.
Physical Review A - Atomic, Molecular, and Optical Physics
Riviello, Gregory; Tibbetts, Katharine M.; Brif, Constantin; Long, Ruixing; Wu, Re B.; San Ho, Tak; Rabitz, Herschel
The success of quantum optimal control for both experimental and theoretical objectives is connected to the topology of the corresponding control landscapes, which are free from local traps if three conditions are met: (1) the quantum system is controllable, (2) the Jacobian of the map from the control field to the evolution operator is of full rank, and (3) there are no constraints on the control field. This paper investigates how the violation of assumption (3) affects gradient searches for globally optimal control fields. The satisfaction of assumptions (1) and (2) ensures that the control landscape lacks fundamental traps, but certain control constraints can still introduce artificial traps. Proper management of these constraints is an issue of great practical importance for numerical simulations as well as optimization in the laboratory. Using optimal control simulations, we show that constraints on quantities such as the number of control variables, the control duration, and the field strength are potentially severe enough to prevent successful optimization of the objective. For each such constraint, we show that exceeding quantifiable limits can prevent gradient searches from reaching a globally optimal solution. These results demonstrate that careful choice of relevant control parameters helps to eliminate artificial traps and facilitates successful optimization.
We report the design, the fabrication, and the magneto-transport study of an electron bilayer system embedded in an undoped Si/SiGe double-quantum-well heterostructure. Combined Hall densities (nHall) ranging from 2.6-×-1010-cm-2 to 2.7-×-1011-cm-2 were achieved, yielding a maximal combined Hall mobility (μHall) of 7.7-×-105-cm2/(V · s) at the highest density. Simultaneous electron population of both quantum wells is clearly observed through a Hall mobility drop as the Hall density is increased to nHall > 3.3-×-1010-cm-2, consistent with Schrödinger-Poisson simulations. The integer and fractional quantum Hall effects are observed in the device, and single-layer behavior is observed when both layers have comparable densities, either due to spontaneous interlayer coherence or to the symmetric-antisymmetric gap.
Low p-type conductivity and high contact resistance remain a critical problem in wide band gap AlGaN-based ultraviolet light emitters due to the high acceptor ionization energy. In this work, interband tunneling is demonstrated for non-equilibrium injection of holes through the use of ultra-thin polarization-engineered layers that enhance tunneling probability by several orders of magnitude over a PN homojunction. Al0.3Ga0.7N interband tunnel junctions with a low resistance of 5.6 × 10-4 Ω cm2 were obtained and integrated on ultraviolet light emitting diodes. Tunnel injection of holes was used to realize GaN-free ultraviolet light emitters with bottom and top n-type Al0.3Ga0.7N contacts. At an emission wavelength of 327 nm, stable output power of 6 W/cm2 at a current density of 120 A/cm2 with a forward voltage of 5.9 V was achieved. This demonstration of efficient interband tunneling could enable device designs for higher efficiency ultraviolet emitters.
This study presents a detailed analysis of the flow topologies and turbulence scales in the jet-in-cross-flow experiment of [Su and Mungal JFM 2004]. The analysis is performed using the Large Eddy Simulation (LES) technique with a highly resolved grid and time-step and well controlled boundary conditions. This enables quantitative agreement with the first and second moments of turbulence statistics measured in the experiment. LES is used to perform the analysis since experimental measurements of time-resolved 3D fields are still in their infancy and because sampling periods are generally limited with direct numerical simulation. A major focal point is the comprehensive characterization of the turbulence scales and their evolution. Time-resolved probes are used with long sampling periods to obtain maps of the integral scales, Taylor microscales, and turbulent kinetic energy spectra. Scalar-fluctuation scales are also quantified. In the near-field, coherent structures are clearly identified, both in physical and spectral space. Along the jet centerline, turbulence scales grow according to a classical one-third power law. However, the derived maps of turbulence scales reveal strong inhomogeneities in the flow. From the modeling perspective, these insights are useful to design optimized grids and improve numerical predictions in similar configurations.
The throughput of concurrent priority queues is pivotal to multiprocessor applications such as discrete event simulation, best-first search and task scheduling. Existing lock-free priority queues are mostly based on skiplists, which probabilistically create shortcuts in an ordered list for fast insertion of elements. The use of skiplists eliminates the need of global rebalancing in balanced search trees and ensures logarithmic sequential search time on average, but the worst-case performance is linear with respect to the input size. In this paper, we propose a quiescently consistent lock-free priority queue based on a multi-dimensional list that guarantees worst-case search time of O(logN) for key universe of size N. The novel multi-dimensional list (MDList) is composed of nodes that contain multiple links to child nodes arranged by their dimensionality. The insertion operation works by first injectively mapping the scalar key to a high-dimensional vector, then uniquely locating the target position by using the vector as coordinates. Nodes in MDList are ordered by their coordinate prefixes and the ordering property of the data structure is readily maintained during insertion without rebalancing nor randomization. Furthermore, in our experimental evaluation using a micro-benchmark, our priority queue achieves an average of 50% speedup over the state of the art approaches under high concurrency.
Metal-organic frameworks (MOFs) are crystalline nanoporous materials comprised of organic electron donors linked to metal ions by strong coordination bonds. Applications such as gas storage and separations are currently receiving considerable attention, but if the unique properties of MOFs could be extended to electronics, magnetics, and photonics, the impact on material science would greatly increase. Recently, we obtained "emergent properties," such as electronic conductivity and energy transfer, by infiltrating MOF pores with "guest" molecules that interact with the framework electronic structure. In this Perspective, we define a path to emergent properties based on the Guest@MOF concept, using zinc-carboxylate and copper-paddlewheel MOFs for illustration. Energy transfer and light harvesting are discussed for zinc carboxylate frameworks infiltrated with triplet-scavenging organometallic compounds and thiophene- and fullerene-infiltrated MOF-177. In addition, we discuss the mechanism of charge transport in TCNQ-infiltrated HKUST-1, the first MOF with electrical conductivity approaching conducting organic polymers. These examples show that guest molecules in MOF pores should be considered not merely as impurities or analytes to be sensed but also as an important aspect of rational design.
The exploration of large parameter spaces in search of problem solution and uncertainty quantifcation produces very large ensembles of data. Processing ensemble data will continue to require more resources as simulation complexity and HPC platform throughput increase. More tools are needed to help provide rapid insight into these data sets to decrease manual processing time by the analyst and to increase knowledge the data can provide. One such tool is Tecplot Chorus, whose strengths are visualizing ensemble metadata and linked images. This report contains the analysis and conclusions from evaluating Tecplot Chorus with an example problem that is relevant to Sandia National Laboratories. This report documents a preliminary evaluation of Tecplot Chorus for analyzing ensemble data from CTH simulations. The project that funded this report and evaluation is also evaluating and guiding development with SNL’s Slycat. Slycat and Tecplot Chorus each have their strengths, weaknesses, and overlapping capabilities. It is quite likely that, as the scale of ensemble data increases, both of these tools (and possibly others) will be needed for different processing goals. This report will focus on Tecplot Chorus and its application to an example ensemble of data supplied by David J. Peterson and John P. Korbin; this example is of a flyer plate impact and weld study henceforth referred to as CTH Impact Example. This evaluation also defines a workflow for analysts that can help reduce the time and resources for processing ensemble data.
New aircraft are being designed with increasing quantities of composite materials used in their construction. Different from the more traditional metals, composites have a higher propensity to burn. This presents a challenge to transportation safety analyses, as the aircraft structure now represents an additional fuel source involved in the fire scenario. Most of the historical fire testing of composite materials is aimed at studying kinetics, flammability or yield strength under fire conditions. Most of this testing is small-scale. Heterogeneous reactions are often length-scale dependent, and this is thought to be particularly true for composites which exhibit significant microscopic dynamics that can affect macro-scale behavior. We have designed a series of tests to evaluate composite materials under various structural loading conditions with a consistent thermal condition. We have measured mass-loss, heat flux, and temperature throughout the experiments. Several types of panels have been tested, including simple composite panels, and sandwich panels. The main objective of the testing was to understand the importance of the structural loading on a composite to its behavior in response to fire-like conditions. During flaming combustion at early times, there are some features of the panel decomposition that are unique to the type of loading imposed on the panels. At load levels tested, fiber reaction rates at later times appear to be independent of the initial structural loading.
During the next 10 years, Sandia’s most critical investments are as follows: 1) Complete the Sandia Silicon Fabrication Revitalization (SSiFR) initiative to replace outdated microelectronics production tools, capital equipment, and processes at the Microsystems and Engineering Sciences Applications (MESA) Complex. 2) Plan, design, and construct the Rad Hard Foundry to sustain the microelectronics-trusted foundry capability in support of critical microsystems science and technology (S&T) for NNSA and SPP. 3) Plan, design, and construct the Weapons Engineering Facility (WEF) to recapitalize core NW capabilities in R&D facilities and excess major buildings that are at the end of their designed service lives. 4) Plan, design, and construct the Emergency Operations and Response Center (EORC) to provide emergency incident management from a modern facility that serves and supports both local and national response teams. 5) Continue to facilitate the deactivation and eventual renovation or demolition of Building 892, a 60-year old facility that is rapidly approaching functional obsolescence.
The geometry was tested in the Sandia Trisonic Wind Tunnel (TWT). The geometry is an insert into the floor/ceiling of the wind tunnel. It consists of a cavity (rectangular cut-out) with some “complex” features. The features and dimensions are presented here. Wall pressure data has already been presented at International open conferences. This is being used for validation purposes by international researchers. The purpose of this document is to make the geometry available for release to such groups.
The theoretical minimum transactional response time of an application serves as a basis for the expected response time. The lower threshold for the minimum response time represents the minimum amount of time that the application should take to complete a transaction. Knowing the lower threshold is beneficial in detecting anomalies that are results of unsuccessful transactions. On the converse, when an application's response time falls above an upper threshold, there is likely an anomaly in the application that is causing unusual performance issues in the transaction. This report explains how the non-stationary Generalized Extreme Value distribution is used to estimate the lower threshold of an application's daily minimum transactional response time. It also explains how the seasonal Autoregressive Integrated Moving Average time series model is used to estimate the upper threshold for an application's average transactional response time.
Accident management is an important component to maintaining risk at acceptable levels for all complex systems, such as nuclear power plants. With the introduction of self-correcting, or inherently safe, reactor designs the focus has shifted from management by operators to allowing the system's design to manage the accident. Inherently and passively safe designs are laudable, but nonetheless extreme boundary conditions can interfere with the design attributes which facilitate inherent safety, thus resulting in unanticipated and undesirable end states. This report examines an inherently safe and small sodium fast reactor experiencing a beyond design basis seismic event with the intent of exploring two issues: (1) can human intervention either improve or worsen the potential end states and (2) can a Bayesian Network be constructed to infer the state of the reactor to inform.
The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. This project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressing four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis.
Sandia researchers are developing analytic techniques that efficiently detect patterns in high-volume, noisy, remote sensing and other geospatial data, improving an analysts’ ability to detect possibly off-normal events in complex homeland security, nuclear weapons, and emerging threat environments. High-consequence, national security decisions rely on timely, comprehensive answers to complex questions, yet critical gaps in our approach to these questions remain. PANTHER addresses these gaps through fundamental research on: geospatial-temporal feature extraction via image segmentation and classification; geospatial-temporal graph algorithms and computational geometry; and domain-relevant models of human perception and cognition informing the design of analytic systems. PANTHER’s cross-disciplinary R&D approach uses fundamental science and mathematics to understand how to maximize decision systems through rethinking key aspects of geospatial data analysis. New methods in motion and trajectory analysis support both rapid search for known trajectories as well as rapid clustering and anomaly detection. Thus, the perceptual and visual load on users is reduced by providing pattern analytics with elegant visual cues to spatial and temporal characteristics.
The goals of this project are to: 1) Demonstrate the feasibility of significant thermal storage for dish Stirling systems to leverage their existing high performance to greater capacity, 2) Demonstrate key components of a latent storage and transport system enabling on-dish storage with low exergy losses, and 3) Provide a technology path to a 25kWe system with 6 hours of storage. Innovations associated with this project are: 1) Leverage high performance heat pipes to support feasible system layout, 2) Develop and test high temperature, high performance PCM storage, 3) Optimize storage configuration for cost and exergy performance, and 4) Latent storage and transport matches Stirling cycle isothermal input.
This report presents an experimental study motivated by results obtained during the 2013 Sandia Fracture Challenge. The challenge involved A286 steel, shear-dominated compression specimens whose load-deflection response contained a load maximum fol- lowed by significant displacement under decreasing load, ending with a catastrophic fracture. Blind numerical simulations deviated from the experiments well before the maximum load and did not predict the failure displacement. A series of new tests were conducted on specimens machined from the original A286 steel stock to learn more about the deformation and failure processes in the specimen and potentially improve future numerical simulations. The study consisted of several uniaxial tension tests to explore anisotropy in the material, and a set of new tests on the compression speci- men. In some compression specimen tests, stereo digital image correlation (DIC) was used to measure the surface strain fields local to the region of interest. In others, the compression specimen was loaded to a given displacement prior to failure, unloaded, sectioned, and imaged under the microscope to determine when material damage first appeared and how it spread. The experiments brought the following observations to light. The tensile tests revealed that the plastic response of the material is anisotropic. DIC during the shear- dominated compression tests showed that all three in-plane surface strain components had maxima in the order of 50% at the maximum load. Sectioning of the specimens revealed no signs of material damage at the point where simulations deviated from the experiments. Cracks and other damage did start to form approximately when the max- imum load was reached, and they grew as the load decreased, eventually culminating in catastrophic failure of the specimens. In addition to the steel specimens, a similar study was carried out for aluminum 7075-T651 specimens. These specimens achieved much lower loads and displacements, and failure occurred very close to the maximum in the load-deflection response. No material damage was observed in these specimens, even when failure was imminent. In the future, we plan to use these experimental results to improve numerical simu- lations of the A286 steel experiments, and to improve plasticity and failure models for the Al 7075 stock. The ultimate goal of our efforts is to increase our confidence in the results of numerical simulations of elastic-plastic structural behavior and failure.
The development of enhanced or engineered geothermal systems (EGS), by definition, includes an engineered approach to reservoir stimulation. EGS require an effective method of generating a high surface area network of fractures, or the stimulation of existing fractures, in a formation in order to increase permeability/heat-transfer. The most accepted methodologies include hydraulic fracturing and chemical stimulation. Alternative methods employing energetic materials have been employed for reservoir stimulation. For oil & gas reservoirs, this has been accomplished in the past with solid propellant gas generators and high explosives but the pressurization rate and final pressure cannot be controlled or easily adjusted in the field. Our program is investigating controlled and tailored rapid gas generation from solid, liquid and gaseous energetic formulations to operate in the chasm between conventional propellants and solid high explosives. This distinct solid, liquid and gas phase energetic materials approach has specific attributes and that could be used synergistically or individually to enhance a specific formation. This may prove to enhance the viability of using geothermal resources for power production. By employing optimized energetic materials we can tailor burn rates above propellant burn rates to optimize the gas generation rate without entering the excessive realm of the high pressures generated by high explosives. Gas phase energetic materials offer a unique method of tailoring reaction rate and final pressure. Again, rapid pressurization at rates, far exceeding quasi-static conventional hydraulic rates, can generate multiple radial wellbore fractures and potentially provide a mechanism to induce shear destabilization within the formation that enables the fractures to be self-propping. Multiple fractures from the wellbore allow efficient coupling to the existing formation fracture network. Furthermore, these techniques allow for repeated stimulations allowing fractures to be extended further. Controlled rate pressurization is a useful tool for the efficient implementation of EGS. This multi-phase approach to fracturing can eliminate the need for massive pumping equipment and the water required with conventional hydraulic fracturing methods. Additionally these methods use “green” materials with negligible environmental impact. These methods promise to be more economical than conventional stimulation techniques. Our objective is to develop a family of ideal candidate energetic systems for optimally stimulating a formation.
This report presents a methodology for estimating the impacts of events that damage or disrupt liquid fuels infrastructure. The impact of a disruption depends on which components of the infrastructure are damaged, the time required for repairs, and the position of the disrupted components in the fuels supply network. Impacts are estimated for seven stressing events in regions of the United States, which were selected to represent a range of disruption types. For most of these events the analysis is carried out using the National Transportation Fuels Model (NTFM) to simulate the system-level liquid fuels sector response. Results are presented for each event, and a brief cross comparison of event simulation results is provided.
The same basic steps occur when evaluating the physical protection of nuclear or radiological material in transport against theft or sabotage as are needed for protecting nuclear facilities and nuclear material in use or storage. There are some notable distinctions, however. There are limited layers of protection around material when in transport so that the analysis focuses more on scenario analysis than for fixed sites which may require formal path analysis if the facility has some complexity. In many respects, ground transportation security is more challenging than security at a fixed site. Operation in the public domain is frequently required and the same degree of access limitation is not possible as it is in a protected fixed site. Because of these differences, response force personnel in transit play a more dominant role in the security of a mobile system than they do for a fixed site. In all cases, however, the system time delay that is required to provide the response force the time to react must be provided primarily by transportation vehicle technology elements.
This Sandia National Laboratories, New Mexico Environmental Restoration Operations (ER) Consolidated Quarterly Report (ER Quarterly Report) fulfills all quarterly reporting requirements set forth in the Hazardous and Solid Waste Amendments (HSWA) Module of the Resource Conservation and Recovery Act Permit, and the Compliance Order on Consent. The 33 sites in the Corrective Action regulatory process are listed in Table I-1. The 33 sites consist of 25 Solid Waste Management Units and 8 Areas of Concern (AOCs). A summary of post-closure care activities performed in accordance with the Chemical Waste Landfill Post-Closure Care Permit is also included in this document. The Burn Site Groundwater and Technical Area V Groundwater AOCs are not included on the current HSWA Permit, but have been added as AOCs to the revised Hazardous Waste Facility Permit, which is pending approval by the New Mexico Environment Department at this time, and are included within this Consolidated Quarterly Report for completeness. Suspect waste includes radionuclides, metals, organic compounds, and explosives.
The Federal Radiological Monitoring and Assessment Center (FRMAC) Assessment Manual is the tool used to organize and guide activities of the FRMAC Assessment Division. The mission of the FRMAC Assessment Division in a radiological emergency is to interpret radiological data and predict worker and public doses. This information is used by Decision Makers to recommend protective actions in accordance with Protection Action Guides (PAGs) issued by government agencies. This manual integrates many health physics tools and techniques used to make these assessments. Volume 1 contains the scientific bases and computational methods for assessment calculations. These calculations are broken up into sections: Section 1 – Public Protection; Section 2 – Emergency Worker Protection; Section 3 – Ingestion Pathway Analysis; and, Section 4 – Supplemental Methods. FRMAC’s broad-based staff is the key to achieving Assessment's objectives. The staff is drawn from multiple agencies and has a variety of skills. The staff includes health physicists, data analysts, cartographers, modelers, meteorologists, and computer scientists. These professionals facilitate the analysis, interpretation, presentation and preservation of incident specific radiological data. These individuals are primarily drawn from the NNSA and the EPA. However, staff also includes members from the NRC, USDA, FDA, CDC, and other Federal agencies. State, Local, and Tribal scientific specialists are also invited to participate.
The goals of the project are to: 1) Demonstrate the feasibility of significant thermal storage for dish Stirling systems to leverage their existing high performance to greater capacity, 2) Demonstrate key components of a latent storage and transport system enabling on-dish storage with low exergy losses, and 3) Provide a technology path to a 25kWe system with 6 hours of storage.
March 2015 NESM TAG Notes related to 1) Structure surface representation, 2) Structure-fluid coupling algorithm, 3) Coupled time integration scheme, 4) Coupling data exchange API, 5) Portability across platforms and builds, and 6) Testing and verification.
Predictive simulations of magnetic confinement fusion and burning plasmas will require the quantification of all uncertainties and errors relating to the simulation capabilities. These include: discretization error (temporal and spatial); incomplete convergence error (nonlinear, linear, etc.); uncertainties in input data (initial conditions, boundary conditions, coefficients, thermo-physical properties, source terms, etc.); and uncertainties in the component models (the specific form and parameter values).13 Typically, there is a focus on model parameter uncertainties but uncertainties about which model to use and about the bias or discrepancy of a particular model (sometimes called model form error) often dominate parameter uncertainty. This whitepaper addresses the challenges of performing uncertainty quantification (UQ) for expensive computational models.
The single-pulse nature of Josephson junction (JJ) logic functions makes logic design harder to do and not at all familiar to pretty much all people who might want to design using JJs—in effect, logic zeros are missing and the logic must be somewhat more complex in implementation to ‘get around’ that. One result of the single-sided logic is that a constant clock function is needed for most all the individual logic functions and gates in current JJ design styles to work. The resultant clock distribution is thus large and takes a large proportion of the logic energy. Here is a proposal for a different kind of logic design style and function that may well overcome most of the difficulties mentioned above. If the logic functionality shown here can actually be brought to life, it would be interesting to assess its impact in area, in energy usage, ease of design, etc.
Sandia National Laboratories/New Mexico’s (SNL/NM) Environmental Management System is the integrated approach for members of the workforce to identify and manage environmental risks. Each Fiscal Year (FY) SNL/NM performs an analysis to identify environmental aspects, and the environmental programs associated with them are charged with the task of routinely monitoring and measuring the objectives and targets that are established to mitigate potential impacts of SNL/NM’s operations on the environment. An annual summary of the results achieved towards meeting established Sandia Corporation and SNL/NM Site-specific objectives and targets provides a connection to, and rational for, annually revised environmental aspects. The purpose of this document is to summarize the results achieved and documented in FY 2014.
This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to develop new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation-aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase — a message passing parallel implementation —which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows.
This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.
Dark current is the measured response of dosimeters when they have been exposed to no radiation. A sampling plan was developed for measuring the average dark current associated with processing the Thermo Model 8825 whole body dosimeters currently used at Sandia National Laboratories. The dosimeters each consist of an array of 4 thermoluminescent dosimeter (TLD) chips. The population of dosimeters was found to consist of 2 strata: older and newer dosimeters. Results from some recently processed dosimeters were used to estimate the variability in response of the TLD chips of the newer and older dosimeters in the active population. The older dosimeters have more variability than the newer dosimeters across all the 4 TLD chips. TLD chip 3, which measures shallow dose, has the most variability of all the TLD chips. The sampling plan developed is based on stratified random sampling.
This progress report describes work being done at Sandia national Laboratories (SNL) to assess the localized corrosion performance of container/cask materials used in the interim storage of used nuclear fuel. The work involves both characterization of the potential physical and chemical environment on the surface of the storage canisters and how it might evolve through time, and testing to evaluate performance of the canister materials under anticipated storage conditions.
In this study, we use PFLOTRAN, a highly scalable, parallel, flow, and reactive transport code to simulate the concentrations of 3H, 3He, CFC-11, CFC-12, CFC-113, SF6, 39Ar, and the mean groundwater age in heterogeneous fields on grids with an excess of 10 million nodes. We utilize this computational platform to simulate the concentration of multiple tracers in high-resolution, heterogeneous 2D and 3D domains, and calculate tracer-derived ages. Tracer-derived ages show systematic biases toward younger ages when the groundwater age distribution contains water older than the maximum tracer age. The deviation of the tracer-derived age distribution from the true groundwater age distribution increases with increasing heterogeneity of the system. However, the effect of heterogeneity is diminished as the mean travel time gets closer to the tracer age limit. Age distributions in 3D domains differ significantly from 2D domains. 3D simulations show decreased mean age, and less variance in age distribution for identical heterogeneity statistics. High-performance computing allows for investigation of tracer and groundwater age systematics in high-resolution domains, providing a platform for understanding and utilizing environmental tracer and groundwater age information in heterogeneous 3D systems.
Electrical current leakage paths in AlGaN-based ultraviolet (UV) light-emitting diodes (LEDs) are identified using conductive atomic force microscopy. Open-core threading dislocations are found to conduct current through insulating Al0.7Ga0.3N layers. A defect-sensitive H3PO4 etch reveals these open-core threading dislocations as 1-2mu;m wide hexagonal etch pits visible with optical microscopy. Additionally, closed-core threading dislocations are decorated with smaller and more numerous nanometer-scale pits, which are quantifiable by atomic-force microscopy. The performances of UV-LEDs fabricated on similar Si-doped Al0.7Ga0.3N templates are found to have a strong correlation to the density of these electrically conductive open-core dislocations, while the total threading dislocation densities of the UV-LEDs remain relatively unchanged.
High hole concentrations in AlxGa1-xN become increasingly difficult to obtain as the concentration of Al increases. It is well known in GaN and related alloys that hole concentration is directly affected by compensation and extended defects. Using electron paramagnetic resonance (EPR) spectroscopy, we studied the amount of neutral Mg in AlxGa1-xN with x = 0 to 0.28. 0.4-0.9 μm thick Mg-doped AlxGa1-xN films were grown by metal-organic chemical vapour deposition and annealed at 900 °C anneal in N2. EPR measurements indicate that the amount of neutral Mg decreased by 60% in AlxGa1-xN films for x = 0.18 and 0.28 as compared to x=0.00 and 0.08. Experiments also showed that the lower neutral Mg for higher Al compositions trend did not depend on threading dislocation densities in the range of 3-20x109 cm-2, capping the surface with 5 nm of P+ GaN, or detailed annealing conditions. Additional studies show that oxygen and carbon concentrations are insufficient to account for the decrease in neutral Mg observed in the samples. Although the study cannot isolate the cause for the decrease in neutral Mg, the results clearly demonstrate that the acceptor concentration decreases with increasing Al, providing an additional limitation to achieving high hole densities.
InGaN/AlGaN/GaN-based multiple quantum wells (MQWs) with AlGaN interlayers (ILs) are investigated, specifically to examine the fundamental mechanisms behind their increased radiative efficiency at wavelengths of 530-590 nm. The AlzGa1-zN (z∼0.38) IL is ∼1-2 nm thick, and is grown after and at the same growth temperature as the ∼3 nm thick InGaN quantum well (QW). This is followed by an increase in temperature for the growth of a ∼10 nm thick GaN barrier layer. The insertion of the AlGaN IL within the MQW provides various benefits. First, the AlGaN IL allows for growth of the InxGa1-xN QW well below typical growth temperatures to achieve higher x (up to ∼0.25). Second, annealing the IL capped QW prior to the GaN barrier growth improves the AlGaN IL smoothness as determined by atomic force microscopy, improves the InGaN/AlGaN/GaN interface quality as determined from scanning transmission electron microscope images and x-ray diffraction, and increases the radiative efficiency by reducing nonradiative defects as determined by time-resolved photoluminescence measurements. Finally, the AlGaN IL increases the spontaneous and piezoelectric polarization induced electric fields acting on the InGaN QW, providing an additional red-shift to the emission wavelength as determined by Schrodinger-Poisson modeling and fitting to the experimental data. The relative impact of increased indium concentration and polarization fields on the radiative efficiency of MQWs with AlGaN ILs is explored along with implications to conventional longer wavelength emitters.
We use insights gained from atomistic simulation to develop an activation enthalpy model for dislocation slip in body-centered cubic iron. Using a classical potential that predicts dislocation core stabilities consistent with ab initio predictions, we quantify the non-Schmid stress-dependent effects of slip. The kink-pair activation enthalpy is evaluated and a model is identified as a function of the general stress state. Our model enlarges the applicability of the classic Kocks activation enthalpy model to materials with non-Schmid behavior.
This paper reports the results of a joint experimental and numerical study of the flow characteristics and flame structure of a hydrogen rich jet injected normal to a turbulent, vitiated crossflow of lean methane combustion products. Simultaneous high-speed stereoscopic PIV and OH PLIF measurements were obtained and analyzed alongside three-dimensional direct numerical simulations of inert and reacting JICF with detailed H2/CO chemistry. Both the experiment and the simulation reveal that, contrary to most previous studies of reacting JICF stabilized in low-to-moderate temperature air crossflow, the present conditions lead to a burner-attached flame that initiates uniformly around the burner edge. Significant asymmetry is observed, however, between the reaction zones located on the windward and leeward sides of the jet, due to the substantially different scalar dissipation rates. The windward reaction zone is much thinner in the near field, while also exhibiting significantly higher local and global heat release than the much broader reaction zone found on the leeward side of the jet. The unsteady dynamics of the windward shear layer, which largely control the important jet/crossflow mixing processes in that region, are explored in order to elucidate the important flow stability implications arising in the inert and reacting JICF. The paper concludes with an analysis of the ignition, flame characteristics, and global structure of the burner-attached flame. Chemical explosive mode analysis (CEMA) shows that the entire windward shear layer, and a large region on the leeward side of the jet, are highly explosive prior to ignition and are dominated by non-premixed flame structures after ignition. The predominantly mixing limited nature of the flow after ignition is examined by computing the Takeno flame index, which shows that ~70% of the heat release occurs in non-premixed regions.
Fluegel, Brian; Alberi, Kirstin; Reno, John L.; Mascarenhas, Angelo
The aluminum concentration dependence of the energies of the direct and indirect bandgaps arising from the Γ and Χ conduction bands are measured at 1.7K in the semiconductor alloy AlxGa1-xAs. The composition at which the bands cross is determined from photoluminescence of samples grown by molecular-beam epitaxy very close to crossover at x ≈ 0.4. The use of resonant laser excitation and the improved sample linewidth allows excitation intensities as low as 10-2 W/cm2, giving a precise determination of the bound exciton transition energies and their Γ and Χ crossover. Photoluminescence excitation spectroscopy is then used to measure the binding energies of the donor-bound excitons and the Γ free exciton binding energy. After correcting for the Γ- and Χ-dependence of these quantities, the crossover of the bandgap is determined to be at x = 0.401 and E = 2.086 eV.
The contribution of the paper is the approximation of a classical diffusion operator by an integral equation with a volume constraint. A particular focus is on classical diffusion problems associated with Neumann boundary conditions. By exploiting this approximation, we can also approximate other quantities such as the flux out of a domain. Our analysis of the model equation on the continuum level is closely related to the recent work on nonlocal diffusion and peridynamic mechanics. In particular, we elucidate the role of a volumetric constraint as an approximation to a classical Neumann boundary condition in the presence of physical boundary. The volume-constrained integral equation then provides the basis for accurate and robust discretization methods. An immediate application is to the understanding and improvement of the Smoothed Particle Hydrodynamics (SPH) method.