Publications

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A magnetically active Fe3O4/poly(ethylene oxide)-block-poly(butadiene) (PEO-b-PBD) nanocomposite is formed by the encapsulation of magnetite nanoparticles with a short-chain amphiphilic block copolymer. This material is then incorporated into the self-assembly of higher order polymer architectures, along with an organic pigment, to yield biosynthetic, bifunctional optical and magnetically active Fe3O4/bacteriochlorophyll c/PEO-b-PBD polymeric chlorosomes.

The purpose of the ART Energy Conversion (EC) Project is to provide solutions to convert the heat from an advanced reactor to useful products that support commercial application of the reactor designs.

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In random vibration environments, sinusoidal line noise may appear in the vibration signal and can affect analysis of the resulting data. We studied two methods which remove stationary sine tones from random noise: a matrix inversion algorithm and a chirp-z transform algorithm. In addition, we developed new methods to determine the frequency of the tonal noise. The results show that both of the removal methods can eliminate sine tones in prefabricated random vibration data when the sine-to-random ratio is at least 0.25. For smaller ratios down to 0.02 only the matrix inversion technique can remove the tones, but the metrics to evaluate its effectiveness also degrade. We also found that using fast Fourier transforms best identified the tonal noise, and determined that band-pass-filtering the signals prior to the process improved sine removal. When applied to actual vibration test data, the methods were not as effective at removing harmonic tones, which we believe to be a result of mixed-phase sinusoidal noise.

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Continued progress in computing has augmented the quest for higher performance with a new quest for higher energy efficiency. This has led to the re-emergence of Processing-In-Memory (PIM) ar- chitectures that offer higher density and performance with some boost in energy efficiency. Past PIM work either integrated a standard CPU with a conventional DRAM to improve the CPU- memory link, or used a bit-level processor with Single Instruction Multiple Data (SIMD) control, but neither matched the energy consumption of the memory to the computation. We originally proposed to develop a new architecture derived from PIM that more effectively addressed energy efficiency for high performance scientific, data analytics, and neuromorphic applications. We also originally planned to implement a von Neumann architecture with arithmetic/logic units (ALUs) that matched the power consumption of an advanced storage array to maximize energy efficiency. Implementing this architecture in storage was our original idea, since by augmenting storage (in- stead of memory), the system could address both in-memory computation and applications that accessed larger data sets directly from storage, hence Processing-in-Memory-and-Storage (PIMS). However, as our research matured, we discovered several things that changed our original direc- tion, the most important being that a PIM that implements a standard von Neumann-type archi- tecture results in significant energy efficiency improvement, but only about a O(10) performance improvement. In addition to this, the emergence of new memory technologies moved us to propos- ing a non-von Neumann architecture, called Superstrider, implemented not in storage, but in a new DRAM technology called High Bandwidth Memory (HBM). HBM is a stacked DRAM tech- nology that includes a logic layer where an architecture such as Superstrider could potentially be implemented.

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This paper discusses the broad use of rotational kinetic energy stored in wind turbine rotors to supply services to the electrical power grid. The grid services are discussed in terms of zero-net-energy, which do not require a reduction in power output via pitch control (spill), but neither do they preclude doing so. The services discussed include zero-net-energy regulation, transient and small signal stability, and other frequency management services. The delivery of this energy requires a trade-off between the frequency and amplitude of power modulation and is limited, in some cases, by equipment ratings and the unresearched long-term mechanical effects on the turbine. As wind displaces synchronous generation, the grid's inertial storage is being reduced, but the amount of accessible kinetic energy in a wind turbine at rated speed is approximately 6 times greater than that of a generator with only a 0.12% loss in efficiency and 75 times greater at 10% loss. The potential flexibility of the wind's kinetic storage is also high. However, the true cost of providing grid services using wind turbines, which includes a potential increase in operations and maintenance costs, have not been compared to the value of the services themselves.

This report documents the use of wind turbine inertial energy for the supply of two specific electric power grid services; system balancing and real power modulation to improve grid stability. Each service is developed to require zero net energy consumption. Grid stability was accomplished by modulating the real power output of the wind turbine at a frequency and phase associated with wide-area modes. System balancing was conducted using a grid frequency signal that was high-pass filtered to ensure zero net energy. Both services used Phasor Measurement Units (PMUs) as their primary source of system data in a feedforward control (for system balancing) and feedback control (for system stability).

Shock wave interactions with defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied through a combination of large-scale reactive molecular dynamics and mesoscale hydrodynamic simulations. In order to extend our simulation capability at the mesoscale to include weak shock conditions (<6 GPa), atomistic simulations of pore collapse are used to define a strain-rate-dependent strength model. Comparing these simulation methods allows us to impose physically reasonable constraints on the mesoscale model parameters. In doing so, we have been able to study shock waves interacting with pores as a function of this viscoplastic material response. We find that the pore collapse behavior of weak shocks is characteristically different than that of strong shocks.

One critical issue related to shale oil/gas production is a rapid decline in wellbore production and a low recovery rate. Therefore, maximizing wellbore production and extending the production life cycle are crucial for the sustainability of shale oil/gas production. Shale oil/gas production starts with creating a fracture network by injecting a pressurized fluid in a wellbore. The induced fractures are then held open by proppant particles. During production, oil and gas release from the shale matrix, migrate to nearby fractures, and ultimately reach a production wellbore. Given the relatively high permeability of the induced fractures, oil/gas release and transport in low-permeability shale matrix are likely a limiting step for long-term wellbore production. This project is aimed to (1) fundamentally understand the disposition and release of complex hydrocarbon mixtures in nanopore networks of shale matrix and their transport from low-permeability matrix to hydrofracking-induced fractures under various reservoir conditions ranging from black oil to dry gas and (2) use machine learning to upscale and integrate the nanometer-scale understanding into reservoir-scale model simulations. The work will help develop new stimulation strategies to enable efficient resource recovery from fewer and less environmentally impactful wells.

This paper presents simulation results of a control scheme for damping inter-area oscillations using high-voltage DC (HVDC) power modulation. The control system utilizes realtime synchrophasor feedback to construct a supplemental commanded power signal for the Pacific DC Intertie (PDCI) in the North American Western Interconnection (WI). A prototype of this controller has been implemented in hardware and, after multiple years of development, successfully tested in both open and closed-loop operation. This paper presents simulation results of the WI during multiple severe contingencies with the damping controller in both open and closed-loop. The primary results are that the controller adds significant damping to the controllable modes of the WI and that it does not adversely affect the system response in any of the simulated cases. Furthermore, the simulations show that a feedback signal composed of the frequency difference between points of measurement near the Washington-Oregon border and the California-Oregon border can be employed with similar results to a feedback signal constructed from measurements taken near the Washington-Oregon border and southern California. This is an important consideration because it allowed the control system to be designed without relying upon cross-system measurements, which would have introduced significant additional delay.

Distributed control compensation based on local and remote sensor feedback can improve small-signal stability in large distributed systems, such as electric power systems. Long distance remote measurements, however, are potentially subject to relatively long and uncertain network latencies. In this work, the issue of asymmetrical network latencies is considered for an active damping application in a two-area electric power system. The combined effects of latency and gain are evaluated in time domain simulation and in analysis using root-locus and the maximum singular value of the input sensitivity function. The results aid in quantifying the effects of network latencies and gain on system stability and disturbance rejection.

Distributed control compensation based on local and remote sensor feedback can improve small-signal stability in large distributed systems, such as electric power systems. Long distance remote measurements, however, are potentially subject to relatively long and uncertain network latencies. In this work, the issue of asymmetrical network latencies is considered for an active damping application in a two-area electric power system. The combined effects of latency and gain are evaluated in time domain simulation and in analysis using root-locus and the maximum singular value of the input sensitivity function. The results aid in quantifying the effects of network latencies and gain on system stability and disturbance rejection.

FERC Order 755 requires RTO/ISOs to compensate the frequency regulation resources based on the actual regulation service provided. Based on this rule, a resource is compensated by a performance-based payment including a capacity payment which accounts for its provided regulation capacity and a performance payment which reflects the quantity and accuracy of its regulation service. The RTO/ISOs have been implementing different market rules to comply with FERC Order 755. This paper focuses on the MISO's implementation and presents the calculations to maximize the potential revenue of electrical energy storage (EES) from participation in arbitrage and frequency regulation in the day-ahead market using linear programming. A case study was conducted for the Indianapolis Power & Light's 20MW/20MWh EES at Harding Street Generation Station based on MISO historical data from 2014 and 2015. The results showed the maximum revenue was primarily produced by frequency regulation.

Distribution system analysis with ever increasing numbers of distributed energy resources (DER) requires quasistatic time-series (QSTS) analysis to capture the time-varying and time-dependent aspects of the system. Previous literature has demonstrated the benefits of QSTS, but there is limited information available for the requirements and standards for performing QSTS simulations. This paper provides a novel analysis of the QSTS requirements for the input data timeresolution, the simulation time-step resolution, and the length of the simulation. Detailed simulations quantify the specific errors introduced by not performing yearlong high-resolution QSTS simulations.

In controlling the thermal properties of the surrounding environment, we provide insight into the underlying mechanisms driving the widely used laser direct write method for additive manufacturing. In this study, we find that the onset of silver nitrate reduction for the formation of direct write structures directly corresponds to the calculated steady-state temperature rises associated with both continuous wave and high-repetition rate, ultrafast pulsed laser systems. Furthermore, varying the geometry of the heat affected zone, which is controllable based on in-plane thermal diffusion in the substrate, and laser power, allows for control of the written geometries without any prior substrate preparation. In conclusion, these findings allow for the advance of rapid manufacturing of micro- and nanoscale structures with minimal material constraints through consideration of the laser-controllable thermal transport in ionic liquid/substrate media.

Lightly damped electromechanical oscillations are a source of concern in the western interconnect. Recent development of a reliable real-time wide-area measurement system (WaMS) has enabled the potential for large-scale damping control approaches for stabilizing critical oscillation modes. a recent research project has focused on the development of a prototype feedback modulation controller for the Pacific DC Intertie (PDCI) aimed at stabilizing such modes. The damping controller utilizes real-time WaMS signals to form a modulation command for the DC power on the PDCI. This paper summarizes results from the first actual-system closed-loop tests. Results demonstrate desirable performance and improved modal damping consistent with previous model studies.

Moulins permit access of surface meltwater to the glacier bed, causing basal lubrication and ice speedup in the ablation zone of western Greenland during summer. Despite the substantial impact of moulins on ice dynamics, the conditions under which they form are poorly understood. We assimilate a time series of ice surface velocity from a network of eleven Global Positioning System receivers into an ice sheet model to estimate ice sheet stresses during winter, spring, and summer in a ∼30 × 10 km region. Surface-parallel von Mises stress increases slightly during spring speedup and early summer, sufficient to allow formation of 16% of moulins mapped in the study area. In contrast, 63% of moulins experience stresses over the tensile strength of ice during a short (hours) supraglacial lake drainage event. Lake drainages appear to control moulin density, which is itself a control on subglacial drainage efficiency and summer ice velocities.

Here, diammonium dodecahydro-closo-dodecaborate (NH₄)₂B₁₂H₁₂ is the ionic compound combining NH₄⁺ cations and [B₁₂H₁₂]^2– anions, both of which can exhibit high reorientational mobility. To study the dynamical properties of this material, we measured the proton NMR spectra and spin–lattice relaxation rates in (NH₄)₂B₁₂H₁₂ over the temperature range of 6–475 K. Two reorientational processes occurring at different frequency scales have been revealed. In the temperature range of 200–475 K, the proton spin–lattice relaxation data are governed by thermally activated reorientations of the icosahedral [B₁₂H₁₂]^2– anions. This motional process is characterized by the activation energy of 486(8) meV, and the corresponding reorientational jump rate reaches ~10⁸ s^–1 near 410 K. Below 100 K, the relaxation data are governed by the extremely fast process of NH₄⁺ reorientations which are not “frozen out” at the NMR frequency scale down to 6 K. The experimental results in this range are described in terms of a gradual transition from the regime of low-temperature quantum dynamics (rotational tunneling of NH₄ groups) to the regime of classical jump reorientations of NH₄ groups with an activation energy of 26.5 meV. Our study offers physical insights into the rich dynamical behavior of (NH₄)₂B₁₂H₁₂ on an atomic level, providing a link between the microscopic and thermodynamic properties of this compound.

Battery energy storage systems (BESS) are a critical technology for integrating high penetration renewable power on an intelligent electrical grid. As limited energy restricts the steady-state operational state-of-charge (SoC) of storage systems, SoC forecasting models are used to determine feasible charge and discharge schedules that supply grid services. Smart grid controllers use SoC forecasts to optimize BESS schedules to make grid operation more efficient and resilient. This study presents three advances in BESS state-of-charge forecasting. First, two forecasting models are reformulated to be conducive to parameter optimization. Second, a new method for selecting optimal parameter values based on operational data is presented. Last, a new framework for quantifying model accuracy is developed that enables a comparison between models, systems, and parameter selection methods. The accuracies achieved by both models, on two example battery systems, with each method of parameter selection are then compared in detail. The results of this analysis suggest variation in the suitability of these models for different battery types and applications. Finally, the proposed model formulations, optimization methods, and accuracy assessment framework can be used to improve the accuracy of SoC forecasts enabling better control over BESS charge/discharge schedules.

Ketohydroperoxides are important in liquid-phase autoxidation and in gas-phase partial oxidation and pre-ignition chemistry, but because of their low concentration, instability, and various analytical chemistry limitations, it has been challenging to experimentally determine their reactivity, and only a few pathways are known. In the present work, 75 elementary-step unimolecular reactions of the simplest γ-ketohydroperoxide, 3-hydroperoxypropanal, were discovered by a combination of density functional theory with several automated transition-state search algorithms: the Berny algorithm coupled with the freezing string method, single- and double-ended growing string methods, the heuristic KinBot algorithm, and the single-component artificial force induced reaction method (SC-AFIR). The present joint approach significantly outperforms previous manual and automated transition-state searches - 68 of the reactions of γ-ketohydroperoxide discovered here were previously unknown and completely unexpected. All of the methods found the lowest-energy transition state, which corresponds to the first step of the Korcek mechanism, but each algorithm except for SC-AFIR detected several reactions not found by any of the other methods. We show that the low-barrier chemical reactions involve promising new chemistry that may be relevant in atmospheric and combustion systems. Our study highlights the complexity of chemical space exploration and the advantage of combined application of several approaches. Overall, the present work demonstrates both the power and the weaknesses of existing fully automated approaches for reaction discovery which suggest possible directions for further method development and assessment in order to enable reliable discovery of all important reactions of any specified reactant(s).

Since 2010, the concept of human readiness levels has been under development as a possible supplement to the existing technology readiness level (TRL) scale. The intent is to provide a mechanism to address safety and performance risks associated with the human component in a system that parallels the TRL structure already familiar to the systems engineering community. Sandia National Laboratories in Albuquerque, New Mexico, initiated a study in 2015 to evaluate options to incorporate human readiness planning for Sandia processes and products. The study team has collected the majority of baseline assessment data and has conducted interviews to understand staff perceptions of four different options for human readiness planning. Preliminary results suggest that all four options may have a vital role, depending on the type of work performed and the phase of product development. Upon completion of data collection, the utility of identified solutions will be assessed in one or more test cases.

Exposure to extreme environments is both mentally and physically taxing, leading to suboptimal performance and even life-threatening emergencies. Physiological and cognitive monitoring could provide the earliest indicator of performance decline and inform appropriate therapeutic intervention, yet little research has explored the relationship between these markers in strenuous settings. The Rim-to-Rim Wearables at the Canyon for Health (R2RWATCH) study is a research project at Sandia National Laboratories funded by the Defense Threat Reduction Agency to identify which physiological and cognitive phenomena collected by non-invasive wearable devices are the most related to performance in extreme environments. In a pilot study, data were collected from civilians and military warfighters hiking the Rim-to-Rim trail at the Grand Canyon. Each participant wore a set of devices collecting physiological, cognitive, and environmental data such as heart rate, memory, ambient temperature, etc. Promising preliminary results found correlates between physiological markers recorded by the wearable devices and decline in cognitive abilities, although further work is required to refine those measurements. Planned follow-up studies will validate these findings and further explore outstanding questions.

Endosomes in cells are known to move directionally along microtubules, but their rotational dynamics have rarely been investigated. Even less is known, specifically, about the rotation of nonspherical endosomes. Here we report a single-Janus rod rotational tracking study to reveal the rich rotational dynamics of rod-shaped endosomes in living cells. The rotational reporters were Janus rods that display patches of different fluorescent colors on opposite sides along their long axes. When the Janus rods are wrapped tightly inside endosomes, their shape and optical anisotropy allow the simultaneous measurements of all three rotational angles (in-plane, out-of-plane, and longitudinal) and the translational motion of single endosomes with high spatiotemporal resolutions. We demonstrate that endosomes undergo in-plane rotation and rolling during intracellular transport and that such rotational dynamics are driven by rapid microtubule fluctuations. We reveal for the first time the "rock-and-roll" of endosomes in living cells and how the intracellular environment modifies such rotational dynamics. This study demonstrates a unique application of Janus particles as imaging probes in the elucidation of fundamental biological questions.

Since 2010, the concept of human readiness levels has been under development as a possible supplement to the existing technology readiness level (TRL) scale. The intent is to provide a mechanism to address safety and performance risks associated with the human component in a system that parallels the TRL structure already familiar to the systems engineering community. Sandia National Laboratories in Albuquerque, New Mexico, initiated a study in 2015 to evaluate options to incorporate human readiness planning for Sandia processes and products. The study team has collected the majority of baseline assessment data and has conducted interviews to understand staff perceptions of four different options for human readiness planning. Preliminary results suggest that all four options may have a vital role, depending on the type of work performed and the phase of product development. Upon completion of data collection, the utility of identified solutions will be assessed in one or more test cases.

Exposure to extreme environments is both mentally and physically taxing, leading to suboptimal performance and even life-threatening emergencies. Physiological and cognitive monitoring could provide the earliest indicator of performance decline and inform appropriate therapeutic intervention, yet little research has explored the relationship between these markers in strenuous settings. The Rim-to-Rim Wearables at the Canyon for Health (R2RWATCH) study is a research project at Sandia National Laboratories funded by the Defense Threat Reduction Agency to identify which physiological and cognitive phenomena collected by non-invasive wearable devices are the most related to performance in extreme environments. In a pilot study, data were collected from civilians and military warfighters hiking the Rim-to-Rim trail at the Grand Canyon. Each participant wore a set of devices collecting physiological, cognitive, and environmental data such as heart rate, memory, ambient temperature, etc. Promising preliminary results found correlates between physiological markers recorded by the wearable devices and decline in cognitive abilities, although further work is required to refine those measurements. Planned follow-up studies will validate these findings and further explore outstanding questions.

Here, we study quasi-chemical theory (QCT) for the free energies of divalent alkaline earth ions (Ba 2+, Sr 2+, Ca 2+, Mg 2+) in water, emphasizing that: (a) interactions between metal ions and proximal water molecules are as strong as traditional chemical effects; (b) QCT builds directly from accessible electronic structure calculations but rests on fully elaborated molecular statistical thermodynamics; (c) QCT offers choices of convenience in identifying coordination numbers for analysis. We investigate utilisation of direct QCT with inner-shell conditioning (Formula presented.), alternative to the traditional nλ=0 conditioning motivated by a generalised van der Waals view. The alternative (Formula presented.) works well: deleterious non-Gaussian effects of van der Waals repulsive interactions are not serious, and the alternative conditioning improves the convenience of QCT calculations. Comparison between ab initio and force field molecular dynamics (AIMD and FFMD) with standard models suggests that FFMD likely exaggerates the anharmonicity in the thermal motion of inner-shell ion-water clusters. Together with the general encouraging support for the harmonic approximations implied by the (Formula presented.) conditioning, that observation helps explain the remarkable success of the cluster-based QCT solution free energies, which do not require assessment of all inner-shell occupancies by simulation.

Modal testing was performed on the uncut BARC structure as a whole and broken into its two sub-assemblies. The structure was placed on soft foam during the test. Excitation was provided with a small modal hammer attached to an actuator. Responses were measured using a 3D Scanning Laser Doppler Vibrometer. Data, shapes, and geometry from this test can be downloaded in Universal File Format from the Sandia Connect SharePoint site.

We use scanning tunneling microscopy (STM) to investigate the spatial arrangement of carbon monoxide (CO) and hydrogen (H) coadsorbed on a model catalyst surface, Ru(0001). We find that at cryogenic temperatures, CO forms small triangular islands of up to 21 molecules with hydrogen segregated outside of the islands. Furthermore, whereas for small island sizes (3-6 CO molecules) the molecules adsorb at hcp sites, a registry shift toward top sites occurs for larger islands (10-21 CO molecules). To characterize the CO structures better and to help interpret the data, we carried out density functional theory (DFT) calculations of the structure and simulations of the STM images, which reveal a delicate interplay between the repulsions of the different species.

Previous work has demonstrated that propagating groups of samples, called ensembles, together through forward simulations can dramatically reduce the aggregate cost of sampling-based uncertainty propagation methods [E. Phipps, M. D'Elia, H. C. Edwards, M. Hoemmen, J. Hu, and S. Rajamanickam, SIAM J. Sci. Comput., 39 (2017), pp. C162--C193]. However, critical to the success of this approach when applied to challenging problems of scientific interest is the grouping of samples into ensembles to minimize the total computational work. For example, the total number of linear solver iterations for ensemble systems may be strongly influenced by which samples form the ensemble when applying iterative linear solvers to parameterized and stochastic linear systems. In this paper we explore sample grouping strategies for local adaptive stochastic collocation methods applied to PDEs with uncertain input data, in particular canonical anisotropic diffusion problems where the diffusion coefficient is modeled by truncated Karhunen--Loève expansions. Finally, we demonstrate that a measure of the total anisotropy of the diffusion coefficient is a good surrogate for the number of linear solver iterations for each sample and therefore provides a simple and effective metric for grouping samples.

The scientific goal of ExaWind Exascale Computing Project (ECP) is to advance our fundamental understanding of the flow physics governing whole wind plant performance, including wake formation, complex terrain impacts, and turbine-turbine-interaction effects. Current methods for modeling wind plant performance fall short due to insufficient model fidelity and inadequate treatment of key phenomena, combined with a lack of computational power necessary to address the wide range of relevant length scales associated with wind plants. Thus, our ten-year exascale challenge is the predictive simulation of a wind plant composed of O(100) multi-MW wind turbines sited within a 100 km2 area with complex terrain, involving simulations with O(100) billion grid points. The project plan builds progressively from predictive petascale simulations of a single turbine, where the detailed blade geometry is resolved, meshes rotate and deform with blade motions, and atmospheric turbulence is realistically modeled, to a multi turbine array in complex terrain. The ALCC allocation will be used continually throughout the allocation period. In the first half of the allocation period, small (e.g., for testing Kokkos algorithms) and medium (e.g., 10K cores for highly resolved ABL simulations) sized jobs will be typical. In the second half of the allocation period, we will also have a number of large submittals for our resolved-turbine simulations. A challenge in the latter period is that small time step sizes will require long wall-clock times for statistically meaningful solutions. As such, we expect our allocation-hour burn rate to increase as we move through the allocation period.

Photonic Doppler velocimetry tracks motion during high-speed, single-event experiments using telecommunication fiber components. The same technology can be applied in situations where there is no actual motion, but rather a change in the optical path length. Migration of plasma into vacuum alters the refractive index near a fiber probe, while intense radiation modifies the refractive index of the fiber itself. Lastly, these changes can diagnose extreme environments in a flexible, time-resolved manner.

The capability, speed, size, and widespread availability of small unmanned aerial systems (sUAS) makes them a serious security concern. The enabling technologies for sUAS are rapidly evolving and so too are the threats they pose to national security. Potential threat vehicles have a small cross-section, and are difficult to reliably detect using purely ground-based systems (e.g. radar or electro-optical) and challenging to target using conventional anti-aircraft defenses. Ground-based sensors are static and suffer from interference with the earth, vegetation and other man-made structures which obscure objects at low altitudes. Because of these challenges, sUAS pose a unique and rapidly evolving threat to national security.

Conventional particle image velocimetry (PIV) configurations require a minimum of two optical access ports, inherently restricting the technique to a limited class of flows. Here, the development and application of a novel method of backscattered time-gated PIV requiring a single-optical-access port is described along with preliminary results. The light backscattered from a seeded flow is imaged over a narrow optical depth selected by an optical Kerr effect (OKE) time gate. The picosecond duration of the OKE time gate essentially replicates the width of the laser sheet of conventional PIV by limiting detected photons to a narrow time-of-flight within the flow. Thus, scattering noise from outside the measurement volume is eliminated. This PIV via the optical time-of-flight sectioning technique can be useful in systems with limited optical access and in flows near walls or other scattering surfaces.

Prior studies on the high-cycle fatigue behavior of nanocrystalline metals have shown that fatigue fracture is associated with abnormal grain growth (AGG). However, those previous studies have been unable to determine if AGG precedes fatigue crack initiation, or vice-versa. The present study shows that AGG indeed occurs prior to crack formation in nanocrystalline Ni-Fe by using a recently developed synchrotron X-ray diffraction modality that has been adapted for in-situ analysis. The technique allows fatigue tests to be interrupted at the initial signs of the AGG process, and subsequent microscopy reveals the precursor damage state preceding crack initiation.

Microstructure and phase evolution in magnetron sputtered nanocrystalline tungsten and tungsten alloy thin films are explored through in situ TEM annealing experiments at temperatures up to 1000 °C. Grain growth in unalloyed nanocrystalline tungsten transpires through a discontinuous process at temperatures up to 550 °C, which is coupled to an allotropic phase transformation of metastable β-tungsten with the A-15 cubic structure to stable body centered cubic (BCC) α-tungsten. Complete transformation to the BCC α-phase is accompanied by the convergence to a unimodal nanocrystalline structure at 650 °C, signaling a transition to continuous grain growth. Alloy films synthesized with compositions of W-20 at.% Ti and W-15 at.% Cr exhibit only the BCC α-phase in the as-deposited state, which indicate the addition of solute stabilizes the films against the formation of metastable β-tungsten. Thermal stability of the alloy films is significantly improved over their unalloyed counterpart up to 1000 °C, and grain coarsening occurs solely through a continuous growth process. The contrasting thermal stability between W-Ti and W-Cr is attributed to different grain boundary segregation states, thus demonstrating the critical role of grain boundary chemistry in the design of solute-stabilized nanocrystalline alloys.

We demonstrate inverse Hall-Petch behavior (softening) in pure copper sliding contacts at cryogenic temperatures. By kinetically limiting grain growth, it is possible to generate a quasi-stable ultra-nanocrystalline surface layer with reduced strength. In situ electrical contact resistance measurements were used to determine grain size evolution at the interface, in agreement with reports of softening in highly nanotwinned copper. We also show evidence of a direct correlation between surface grain size and friction coefficient, validating a model linking friction in pure metals and the transition from dislocation mediated plasticity to grain boundary sliding.

The growth dynamics and evolution of intrinsic stacking faults, lamellar, and double positioning twin grain boundaries were explored using molecular dynamics simulations during the growth of CdTe homoepitaxy and CdTe/CdS heteroepitaxy. Initial substrate structures were created containing either stacking fault or one type of twin grain boundary, and films were subsequently deposited to study the evolution of the underlying defect. Results show that during homoepitaxy the film growth was epitaxial and the substrate's defects propagated into the epilayer, except for the stacking fault case where the defect disappeared after the film thickness increased. In contrast, films grown on heteroepitaxy conditions formed misfit dislocations and grew with a small angle tilt (within ∼5°) of the underlying substrate's orientation to alleviate the lattice mismatch. Grain boundary proliferation was observed in the lamellar and double positioning twin cases. Our study indicates that it is possible to influence the propagation of high symmetry planar defects by selecting a suitable substrate defect configuration, thereby controlling the film defect morphology.

There has been a widespread interest in the preparation of self-assembled porphyrin nanostructures and their ordered arrays, aiming to emulate natural light harvesting processes and energy storage and to develop new nanostructured materials for photocatalytic process. Here, we report controlled synthesis of one-dimensional porphyrin nanostructures such as nanorods and nanowires with well-defined self-assembled porphyrin networks that enable efficient energy transfer for enhanced photocatalytic activity in hydrogen generation. Preparation of these one-dimensional nanostructures is conducted through noncovalent self-assembly of porphyrins confined within surfactant micelles. X-ray diffraction and transmission electron microscopy results reveal that these one-dimensional nanostructures contain stable single crystalline structures with controlled interplanar separation distance. Optical absorption characterizations show that the self-assembly enables effective optical coupling of porphyrins, resulting in much more enhanced optical absorption in comparison with the original porphyrin monomers, and the absorption bands red shift to more extensive visible light spectrum. The self-assembled porphyrin network facilitates efficient energy transfer among porphyrin molecules and the delocalization of excited state electrons for enhanced photocatalytic hydrogen production under visible light.

The high density of the extracellular matrix in solid tumors is an important obstacle to nanocarriers for reaching deep tumor regions and has severely limited the efficacy of administrated nanotherapeutics. The use of proteolytic enzymes prior to nanoparticle administration or directly attached to the nanocarrier surface has been proposed to enhance their penetration, but the low in vivo stability of these macromolecules compromises their efficacy and strongly limits their application. Herein, we have designed a multifunctional nanocarrier able to transport cytotoxic drugs to deep areas of solid tumors and once there, to be engulfed by tumoral cells causing their destruction. This system is based on mesoporous silica nanocarriers encapsulated within supported lipid bilayers (SLBs). The SLB avoids premature release of the housed drug while providing high colloidal stability and an easy to functionalize surface. The tumor penetration property is provided by attachment of engineered polymeric nanocapsules that transport and controllably unveil and release the proteolytic enzymes that in turn digest the extracellular matrix, facilitating the nanocarrier diffusion through the matrix. Additionally, targeting properties were endowed by conjugating an antibody specific to the investigated tumoral cells to enhance binding, internalization, and drug delivery. This multifunctional design improves the therapeutic efficacy of the transported drug as a consequence of its more homogeneous distribution throughout the tumoral tissue.

The practical implementation of many quantum technologies relies on the development of robust and bright single photon sources that operate at room temperature. The negatively charged silicon-vacancy (SiV−) color center in diamond is a possible candidate for such a single photon source. However, due to the high refraction index mismatch to air, color centers in diamond typically exhibit low photon out-coupling. An additional shortcoming is due to the random localization of native defects in the diamond sample. Here we demonstrate deterministic implantation of Si ions with high conversion e ciency to single SiV− centers, targeted to fabricated nanowires. The co-localization of single SiV− centers with the nanostructures yields a ten times higher light coupling e ciency than for single SiV− centers in bulk diamond. This enhanced photon out-coupling, together with the intrinsic scalability of the SiV− creation method, enables a new class of devices for integrated photonics and quantum science.

Lasing on the D1 transition (62P1/2 → 62S1/2) of cesium can be reached in both diode and excimer pumped alkali lasers. The first uses D2 transition (62S1/2 → 62P3/2) for pumping, whereas the second is pumped by photoexcitation of ground state Cs-Ar collisional pairs and subsequent dissociation of diatomic, electronically-excited CsAr molecules (excimers). Despite lasing on the same D1 transition, di erences in pumping schemes enables chemical pathways and characteristic timescales unique for each system. We investigate unavoidable plasma formation during operation of both systems side by side in Ar/C2H6/Cs.

Fluid-structure interactions were studies on a 7° half-angle cone in the Sandia Hypersonic Wind Tunnel at Mach 5 and 8 and in the Purdue Boeing/AFOSR Mach 6 Quiet Tunnel. A thin composite panel was integrated into the cone and the response to boundary-layer disturbances was characterized by accelerometers on the backside of the panel. Here, under quiet-flow conditions at Mach 6, the cone boundary layer remained laminar. Artificially generated turbulent spots excited a directionally dependent panel response which would last much longer than the spot duration.

The inverse problem of Kohn–Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the numerical methods for solving each problem are substantially different. We examine both problems in this tutorial with a special emphasis on the algorithms and error analysis needed for solving the inverse problem. Two inversion methods based on partial differential equation constrained optimization and constrained variational ideas are introduced. We compare and contrast several different inversion methods applied to one-dimensional finite and periodic model systems.

Double-stranded DNA (dsDNA) binding and cleavage by Cas9 is a hallmark of type II CRISPR-Cas bacterial adaptive immunity. All known Cas9 enzymes are thought to recognize DNA exclusively as a natural substrate, providing protection against DNA phage and plasmids. Here, we show that Cas9 enzymes from both subtypes II-A and II-C can recognize and cleave single-stranded RNA (ssRNA) by an RNA-guided mechanism that is independent of a protospacer-adjacent motif (PAM) sequence in the target RNA. RNA-guided RNA cleavage is programmable and site-specific, and we find that this activity can be exploited to reduce infection by single-stranded RNA phage in vivo. We also demonstrate that Cas9 can direct PAM-independent repression of gene expression in bacteria. These results indicate that a subset of Cas9 enzymes have the ability to act on both DNA and RNA target sequences, and suggest the potential for use in programmable RNA targeting applications.

Multiple-color-emissive carbon dots (CDots) have potential applications in various fields such as bioimaging, light-emitting devices, and photocatalysis. The majority of the current CDots to date exhibit excitation-wavelength-dependent emissions with their maximum emission limited at the blue-light region. Here, a synthesis of multiple-color-emission CDots by controlled graphitization and surface function is reported. The CDots are synthesized through controlled thermal pyrolysis of citric acid and urea. By regulating the thermal-pyrolysis temperature and ratio of reactants, the maximum emission of the resulting CDots gradually shifts from blue to red light, covering the entire light spectrum. Specifically, the emission position of the CDots can be tuned from 430 to 630 nm through controlling the extent of graphitization and the amount of surface functional groups, COOH. The relative photoluminescence quantum yields of the CDots with blue, green, and red emission reach up to 52.6%, 35.1%, and 12.9%, respectively. Furthermore, it is demonstrated that the CDots can be uniformly dispersed into epoxy resins and be fabricated as transparent CDots/epoxy composites for multiple-color- and white-light-emitting devices. This research opens a door for developing low-cost CDots as alternative phosphors for light-emitting devices.

Current practice for commercial spent nuclear fuel management in the United States of America (US) includes storage of spent fuel in both pools and dry storage cask systems at nuclear power plants. Most storage pools are filled to their operational capacity, and management of the approximately 2,200 metric tons of spent fuel newly discharged each year requires transferring older and cooler fuel from pools into dry storage. In the absence of a repository that can accept spent fuel for permanent disposal, projections indicate that the US will have approximately 134,000 metric tons of spent fuel in dry storage by mid-century when the last plants in the current reactor fleet are decommissioned. Current designs for storage systems rely on large dual-purpose (storage and transportation) canisters that are not optimized for disposal. Various options exist in the US for improving integration of management practices across the entire back end of the nuclear fuel cycle.

The manufacturing tolerances of a stencil-lithography variant, membrane projection lithography, were investigated. In the first part of this work, electron beam lithography was used to create stencils with a range of linewidths. These patterns were transferred into the stencil membrane and used to pattern metallic lines on vertical silicon faces. Only the largest lines, with a nominal width of 84 nm, were resolved, resulting in 45 ± 10 nm (average ± standard deviation) as deposited with 135-nm spacing. Although written in the e-beam write software file as 84-nm in width, the lines exhibited linewidth bias. This can largely be attributed to nonvertical sidewalls inherent to dry etching techniques that cause proportionally larger impact with decreasing feature size. The line edge roughness can be significantly attributed to the grain structure of the aluminum nitride stencil membrane. In the second part of this work, the spatial uniformity of optically defined (as opposed to e-beam written) metamaterial structures over large areas was assessed. A Fourier transform infrared spectrometer microscope was used to collect the reflection spectra of samples with optically defined vertical split ring from 25 spatially resolved 300 × 300 μm regions in a 1-cm2 area. The technique is shown to provide a qualitative measure of the uniformity of the inclusions.

A unique experimental capability was developed so combined mechanical and thermal loads could be imposed on specimens that are representative of laser welded structures. The apparatus, instrumentation and specimens were designed concurrently to yield the ability to apply a wide range of loading conditions that accurately replicate the multiaxial stress states produced in laser welded, sealed structures during pressurization at high temperatures up to 800 °C. Axial, radial and torsional loads can be applied individually or in combination, by direct or variable loading paths, to eventual failure of laser weld specimens. Several advantages exist for applying equivalent stress states by mechanical means rather than pressurization with gas, including: repeatability, controlled failure, safe experiments, assessment of loading path dependence, experimental efficiency and overall facility. The experimental design and development are described along with resulting measurements and findings from sample experiments.

The failure progression of a fiber-reinforced toughened-matrix composite (IM7/8552) was experimentally characterized at quasi-static (10−4 s−1) strain rate using crossply and quasi-isotropic laminate specimens. A progressive failure framework was proposed to benchmark the initiation and progression of damage within composite laminates based on the matrix-dominated failure modes. The Northwestern Failure Theory (NU Theory) was used to provide a set of physics-based failure criteria for predicting the matrix-dominated failure of embedded plies using the lamina-based transverse tension, transverse compression, and shear failure strengths. The NU Theory was used to predict the first-ply-failure (FPF) of embedded plies in [0/904]s and [02/452/−452/902]s laminates for the embedded 90° and 45° plies. The Northwestern Criteria were found to provide superior prediction of the matrix-dominated embedded ply failure for all evaluated cases compared to the classical approaches. The results indicate the potential to use the Northwestern Criteria to provide the predictive baseline for damage propagation in composite laminates based on experimentally identified damage response on a length scale-relevant basis.

The strain-rate-dependent matrix-dominated failure of multiple fiber-reinforced polymer matrix composite systems was evaluated over the range of quasi-static (10−4) to dynamic (103 s−1) strain rates using available experimental data from literature. The strain rate dependent parameter, m, was found to relate strain-rate dependent lamina behavior linearly to the logarithm of strain rate. The parameter was characterized for a class of laminates comprised of epoxy-based matrices and either carbon or glass fibers, and determined to be approximately 0.055 regardless of fiber type. The strain-rate-dependent Northwestern Failure Criteria were found to fit all data in superior agreement to classical approaches across all strain rates evaluated based on solely lamina-level properties. It was determined that using the determined m value with the Northwestern Failure Criteria provided an accurate prediction of material behavior regardless of fiber type for the identified material class, which significantly reduces the material characterization testing required for the typical building block approach used by industry for computational analysis validation.

We have designed, built, and recorded data with a custom infrasound logger (referred to as the Gem) that is inexpensive, portable, and easy to use. We describe its design process, qualities, and applications in this article. Field instrumentation is a key element of geophysical data collection, and the quantity and quality of data that can be recorded is determined largely by the characteristics of the instruments used. Geophysicists tend to rely on commercially available instruments, which suffice for many important types of fieldwork. However, commercial instrumentation can fall short in certain roles, which motivates the development of custom sensors and data loggers. In particular, we found existing data loggers to be expensive and inconvenient for infrasound campaigns, and developed the Gem infrasound logger in response. In this article, we discuss development of this infrasound logger and the various uses found for it, including projects on volcanoes, high-Altitude balloons, and rivers. Further, we demonstrate that when needed, scientists can feasibly design and build their own specialized instruments, and that doing so can enable them to record more and better data at a lower cost.

We formulate, and present a numerical method for solving, an inverse problem for inferring parameters of a deterministic model from stochastic observational data on quantities of interest. The solution, given as a probability measure, is derived using a Bayesian updating approach for measurable maps that finds a posterior probability measure that when propagated through the deterministic model produces a push-forward measure that exactly matches the observed probability measure on the data. Our approach for finding such posterior measures, which we call consistent Bayesian inference or push-forward based inference, is simple and only requires the computation of the push-forward probability measure induced by the combination of a prior probability measure and the deterministic model. We establish existence and uniqueness of observation-consistent posteriors and present both stability and error analyses. We also discuss the relationships between consistent Bayesian inference, classical/statistical Bayesian inference, and a recently developed measure-theoretic approach for inference. Finally, analytical and numerical results are presented to highlight certain properties of the consistent Bayesian approach and the differences between this approach and the two aforementioned alternatives for inference.

The measurement of photon dose in pure gamma-ray and mixed (neutron/ gamma) field environments relies heavily on calibration of thermoluminescent dosimeters (TLDs) in cobalt-60 (Co-60) gamma irradiation environments. One of the principal means of reducing the gamma dose measurement uncertainty in Sandia National Laboratories' reactor environments is careful calibration of the CaF2:Mn TLDs used in the test environment. One issue that arises is that Co-60 gamma fields used for calibration universally have a low energy photon component. The scattered photons that make up the low energy photon component are a principal source of measurement error for the TLD calibration. ASTM E1249, Standard Practice for Minimizing Dosimetry Errors in Radiation Hardness Testing of Silicon Electronic Devices Using Co-60 Sources, describes a method that utilizes photon spectrum filter boxes to enclose devices under test that can reduce the measurement error during TLD calibration as well as during normal radiation testing of electronic components in the gamma field. Using a silicon sensor representative of a CMOS-7 technology, a series of calculations was performed for single-layer, two-layer, and three-layer filters to identify a filter box that improves the silicon dose-to-kerma ratio (that is, the filter reduces the low energy photon component in the Co-60 radiation field) in the sensor over the current filter box design. The results of the parameter study in this paper will be used to plan experimental studies in the Co-60 gamma fields used for calibration.

The measurement of photon dose in pure gamma-ray and mixed (neutron/ gamma) field environments relies heavily on calibration of thermoluminescent dosimeters (TLDs) in cobalt-60 (Co-60) gamma irradiation environments. One of the principal means of reducing the gamma dose measurement uncertainty in Sandia National Laboratories' reactor environments is careful calibration of the CaF2:Mn TLDs used in the test environment. One issue that arises is that Co-60 gamma fields used for calibration universally have a low energy photon component. The scattered photons that make up the low energy photon component are a principal source of measurement error for the TLD calibration. ASTM E1249, Standard Practice for Minimizing Dosimetry Errors in Radiation Hardness Testing of Silicon Electronic Devices Using Co-60 Sources, describes a method that utilizes photon spectrum filter boxes to enclose devices under test that can reduce the measurement error during TLD calibration as well as during normal radiation testing of electronic components in the gamma field. Using a silicon sensor representative of a CMOS-7 technology, a series of calculations was performed for single-layer, two-layer, and three-layer filters to identify a filter box that improves the silicon dose-to-kerma ratio (that is, the filter reduces the low energy photon component in the Co-60 radiation field) in the sensor over the current filter box design. The results of the parameter study in this paper will be used to plan experimental studies in the Co-60 gamma fields used for calibration.

The reports of 35 J/cc energy density in thinned alkali-free glasses make it a top candidate for next generation high energy density capacitors. In this article, we demonstrate a scalable process to take currently available commercial glass and fabricate fully packaged capacitors. These prototypes have 0.086 J/cc energy density at 1000 V, making them competitive with some commercially available ceramic capacitors. This was achieved while focusing on developing a process for thinning and handling the glass and without minimization of the inactive volume of the capacitor. These results portend the achievement of significantly higher energy densities in devices made from alkali-free glass.

The Annular Core Research Reactor (ACRR) at Sandia National Laboratories provides experimenters with a unique platform for irradiations. Its central cavity is wide enough to accommodate spectrum-modifying materials, commonly referred to as buckets. The addition of hydrogenous moderators, such as polyethylene or water, can cause considerable thermalization of the free field neutron spectrum. Conversely, thick annular regions of strong, thermal absorbers, such as boron or cadmium, create a faster neutron spectrum inside. Similarly, the gamma-ray fluence can be attenuated by adding high-Z materials or enhanced through radiative capture in cadmium or gadolinium. Novel configurations of buckets allow simultaneous neutron energy spectrum modification and gamma-ray attenuation. As such, different radiation environments can exist at ACRR's core centerline. Recent efforts have produced detailed characterizations of several neutron- and gamma-ray spectrum-modifying buckets for the ACRR central cavity, including: the free field; the 44-in.-tall lead-boron carbide bucket (fast neutron, attenuated photon); the polyethylene-lead-graphite bucket (thermalized neutrons, attenuated photon); and the Cd-Poly bucket (cadmium polyethylene lined bucket used to enhance photon production). Dedicated opportunities to perform multiple characterizations occurred somewhat infrequently, which afforded the authors the ability to hone techniques for performing these tests. Each neutron spectrum characterization generally followed both ASTM E720, Standard Guide for Selection and Use of Neutron Sensors for Determining Neutron Spectra Employed in Radiation-Hardness Testing of Electronics, and ASTM E721, Standard Guide for Determining Neutron Energy Spectra from Neutron Sensors for Radiation-Hardness Testing of Electronics. This paper presents some practical lessons learned throughout these characterizations-both experimental and computational.

Silicone foams and rubber are used in a variety of applications to protect internal components from external shock impact. Understanding how these materials mitigate impact energy is a crucial step in designing more effective shock isolation systems for components. In this study, a Kolsky bar with pre-compression and passive radial confinement capabilities was used to investigate the response of silicone foams and rubber subjected to impact loading at different speeds. Using the preload capability, silicone foam samples were subjected to increasing levels of pre-strain. Frequency-based analyses were carried out on results from silicone foams and rubber to study the effect of both pre-strain and material processing conditions on the mechanism of energy dissipation in the frequency domain. Additionally, effects of impact speed on energy dissipation through silicone foams and rubber were investigated.

Independent meshing of subdomains separated by an interface can lead to spatially non-coincident discrete interfaces. We present an optimization-based coupling method for such problems, which does not require a common mesh refinement of the interface, has optimal H1 convergence rates, and passes a patch test. The method minimizes the mismatch of the state and normal stress extensions on discrete interfaces subject to the subdomain equations, while interface “fluxes” provide virtual Neumann controls.

Maintaining the performance of high-performance computing (HPC) applications with the expected increase in failures is a major challenge for next-generation extreme-scale systems. With increasing scale, resilience activities (e.g. checkpointing) are expected to become more diverse, less tightly synchronized, and more computationally intensive. Few existing studies, however, have examined how decisions about scheduling resilience activities impact application performance. In this work, we examine the relationship between the duration and frequency of resilience activities and application performance. Our study reveals several key findings: (i) the aggregate amount of time consumed by resilience activities is not an effective metric for predicting application performance; (ii) the duration of the interruptions due to resilience activities has the greatest influence on application performance; shorter, but more frequent, interruptions are correlated with better application performance; and (iii) the differential impact of resilience activities across applications is related to the applications’ inter-collective frequencies; the performance of applications that perform infrequent collective operations scales better in the presence of resilience activities than the performance of applications that perform more frequent collective operations. This initial study demonstrates the importance of considering how resilience activities are scheduled. We provide critical analysis and direct guidance on how the resilience challenges of future systems can be met while minimizing the impact on application performance.

Fluctuating boundary layer pressure fluctuations are an important loading component for high speed reentry vehicles. Characterization of the unsteady time series requires access to longitudinal and lateral coherence expressions as well spatial correlation and frequency power-spectral density models. Coherence, spatial correlation and frequency power spectral density are related as through their cross-spectral density definitions. However the frequency PSD and the spatial correlation are often based upon measurements or approximate models which may introduce bias in the associated derived coherence function. Here, we examine the effect of measurement and model form associated with frequency spectrum and correlation on the longitudinal and lateral coherence for supersonic pressure fluctuation flow fields. The widely utilized Corcos separable coherence model functional form has been employed in this study. The associated integral equations which relate coherence and correlation are solved using a simple iterative approach. To minimize distortion in results due to computational issues a high accuracy numerical integration procedure is utilized. Despite a more robust computational approach, solution accuracy is limited for some problems by the functional form of the longitudinal coherence model. These limitations are discussed in detail. This overall approach is applied to Mach 5 and Mach 8 seven degree sharp cone pressure fluctuation measurements. Estimates for the parameters associated with the Corcos coherence expressions are typically larger than more traditional values especially for the longitudinal coherence. These larger values suggest that fluctuations streamwise correlation length is small. Limited longitudinal correlation can be associated with shock influence and is explored as a possible cause.

Partial penetration laser welds join metal surfaces without additional filler material, providing hermetic seals for a variety of components. The crack-like geometry of a partial penetration weld is a local stress riser that may lead to failure of the component in the weld. Computational modeling of laser welds has shown that the model should include damage evolution to predict the large deformation and failure. We have performed interrupted tensile experiments both to characterize the damage evolution and failure in laser welds and to aid computational modeling of these welds. Several EDM-notched and laser-welded 304L stainless steel tensile coupons were pulled in tension, each one to a different load level, and then sectioned and imaged to show the evolution of damage in the laser weld and in the EDM-notched parent 304L material (having a similar geometry to the partial penetration laser-welded material). SEM imaging of these specimens revealed considerable cracking at the root of the laser welds and some visible micro-cracking in the root of the EDM notch even before peak load was achieved in these specimens. The images also showed deformation-induced damage in the root of the notch and laser weld prior to the appearance of the main crack, though the laser-welded specimens tended to have more extensive damage than the notched material. These experiments show that the local geometry alone is not the cause of the damage, but also microstructure of the laser weld, which requires additional investigation.

In this work we present a computational capability featuring a hierarchy of models with different fidelities for the solution of electrokinetics problems at the micro-/nano-scale. A multifidelity approach allows the selection of the most appropriate model, in terms of accuracy and computational cost, for the particular application at hand. We demonstrate the proposed multifidelity approach by studying the mobility of a colloid in a micro-channel as a function of the colloid charge and of the size of the ions dissolved in the fluid.

Fiber reinforced polymer composites are frequently used in hybrid structures where they are co-cured or co-bonded to dissimilar materials. For autoclave cured composites, this interface typically forms at an elevated temperature that can be quite different from the part’s service temperature. As a result, matrix shrinkage and CTE mismatch can produce significant residual stresses at this bi-material interface. This study shows that the measured critical strain energy release rate, Gc, can be quite sensitive to the residual stress state of this interface. If designers do not properly account for the effect of these process induced stresses, there is danger of a nonconservative design. Tests including double cantilever beam (DCB) and end notched flexure (ENF) were conducted on a co-cured GFRP-CFRP composite panel across a wide range of temperatures. These results are compared to tests performed on monolithic GFRP and CFRP panels.

This letter presents a new frequency control strategy that takes advantage of communications and fast responding resources such as photovoltaic generation, energy storage, wind generation, and demand response, termed collectively as converter interfaced generators (CIGs). The proposed approach uses an active monitoring of power imbalances to rapidly redispatch CIGs. This approach differs from previously proposed frequency control schemes in that it employs feed-forward control based on a measured power imbalance rather than relying on a frequency measurement. Time-domain simulations of the full Western Electricity Coordinating Council system are conducted to demonstrate the effectiveness of the proposed method, showing improved performance.

The collapse or merging of individual plumes of direct-injection gasoline injectors is of fundamental importance to engine performance because of its impact on fuel-air mixing. However, the mechanisms of spray collapse are not fully understood and are difficult to predict. The purpose of this work is to study the aerodynamics in the inter-spray region, which can potentially lead to plume collapse. High-speed (100 kHz) particle image velocimetry is applied along a plane between plumes to observe the full temporal evolution of plume interaction and potential collapse, resolved for individual injection events. Supporting information along a line of sight is obtained using simultaneous diffused back illumination and Mie-scatter techniques. Experiments are performed under simulated engine conditions using a symmetric eight-hole injector in a high-temperature, high-pressure vessel at the “Spray G” operating conditions of the engine combustion network. Indicators of plume interaction and collapse include changes in counter-flow recirculation of ambient gas toward the injector along the axis of the injector or in the inter-plume region between plumes. The effect of ambient temperature and gas density on the inter-plume aerodynamics and the subsequent plume collapse are assessed. Increasing ambient temperature or density, with enhanced vaporization and momentum exchange, accelerates the plume interaction. Plume direction progressively shifts toward the injector axis with time, demonstrating that the plume interaction and collapse are inherently transient.

Fiber reinforced polymer composites are frequently used in hybrid structures where they are co-cured or co-bonded to dissimilar materials. For autoclave cured composites, this interface typically forms at an elevated temperature that can be quite different from the part’s service temperature. As a result, matrix shrinkage and CTE mismatch can produce significant residual stresses at this bi-material interface. This study shows that the measured critical strain energy release rate, Gc, can be quite sensitive to the residual stress state of this interface. If designers do not properly account for the effect of these process induced stresses, there is danger of a nonconservative design. Tests including double cantilever beam (DCB) and end notched flexure (ENF) were conducted on a co-cured GFRP-CFRP composite panel across a wide range of temperatures. These results are compared to tests performed on monolithic GFRP and CFRP panels.

Radionuclides and heavy metals easily sorb onto colloids. This phenomenon can have a beneficial impact on environmental clean-up activities if one is trying to scavenge hazardous elements from soil for example. On the other hand, it can have a negative impact in cases where one is trying to immobilize these hazardous elements and keep them isolated from the public. Such is the case in the field of radioactive waste disposal. Colloids in the aqueous phase in a radioactive waste repository could facilitate transport of contaminants including radioactive nuclides. Salt formations have been recommended for nuclear waste isolation since the 1950's by the U.S. National Academy of Science. In this capacity, salt formations are ideal for isolation of radioactive waste. However, salt formations contain brine (the aqueous phase), and colloids could possibly be present. If present in the brines associated with salt formations, colloids are highly relevant to the isolation safety concept for radioactive waste. The Waste Isolation Pilot Plant (WIPP) in southeast New Mexico is a premier example where a salt formation is being used as the primary isolation barrier for radioactive waste. WIPP is a U.S. Department of Energy geological repository for the permanent disposal of defenserelated transuranic (TRU) waste. In addition to the geological barrier that the bedded salt formation provides, an engineered barrier of MgO added to the disposal rooms is used in WIPP. Industrial-grade MgO, consisting mainly of the mineral periclase, is in fact the only engineered barrier certified by the U.S. Environmental Protection Agency (EPA) for emplacement in the WIPP. Of interest, an Mg(OH)2-based engineered barrier consisting mainly of the mineral brucite is to be employed in the Asse repository in Germany. The Asse repository is located in a domal salt formation and is another example of using salt formations for disposal of radioactive waste. Should colloids be present in salt formations, they would facilitate transport of contaminants including actinides. In the case of colloids derived from emplaced MgO, it is the hydration and carbonation products that are of interest. These colloids could possibly form under conditions relevant in particular to the WIPP. In this chapter, we report a systematic experimental study performed at Sandia National Laboratories in Carlsbad, New Mexico, related to the WIPP engineered barrier, MgO. The aim of this work is to confirm the presence or absence of mineral fragment colloids related to MgO in high ionic strength solutions (brines). The results from such a study provides information about the stability of colloids in high ionic strength solutions in general, not just for the WIPP. We evaluated the possible formation of mineral fragment colloids using two approaches. The first approach is an analysis of long-term MgO hydration and carbonation experiments performed at Sandia National Laboratories (SNL) as a function of equivalent pore sizes. The MgO hydration products include Mg(OH)2 (brucite) and Mg3 Cl(OH)5•4H2O (phase 5), and the carbonation product includes Mg5(CO3)4(OH)2•4H2O (hydromagnesite). All these phases contain magnesium. Therefore, if mineral fragment colloids of these hydration and carbonation products were formed in the SNL experiments mentioned above, magnesium concentrations in the filtrate from the experiments would show a dependence on ultrafiltration. In other words, there would be a decrease in magnesium concentrations as a function of ultrafiltration with decreasing molecular weight (MW) cut-offs for the filtration. Therefore, we performed ultrafiltration on solution samples from the SNL hydration and carbonation experiments as a function of equivalent pore size. We filtered solutions using a series of MW cut-off filters at 100 kD, 50 kD, 30 kD and 10 kD. Our results demonstrate that the magnesium concentrations remain constant with decreasing MW cutoffs, implying the absence of mineral fragment colloids. The second approach uses spiked Cs+ to indicate the possible presence of mineral fragment colloids. Cs+ is easily absorbed by colloids. Therefore, we added Cs+ to a subset of SNL MgO hydration and carbonation experiments. Again, we filtered the solutions with a series of MW cut-off filters at 100 kD, 50 kD, 30 kD and 10 kD. This time we measured the concentrations of Cs. The concentrations of Cs do not change as a function of MW cut-offs, indicating the absence of colloids from MgO hydration and carbonation products. Therefore, both approaches demonstrate the absence of mineral fragment colloids from MgO hydration and carbonation products. Based on our experimental results, we acknowledge that mineral fragment colloids were not formed in the SNL MgO hydration and carbonation experiments, and we further conclude that high ionic strength solutions associated with salt formations prevent the formation of mineral fragment colloids. This is due to the fact that the high ionic strength solutions associated with salt formations have high concentrations of both monovalent and divalent metal ions that are orders of magnitude higher than the critical coagulation concentrations for mineral fragment colloids. The absence of mineral fragment colloids in high ionic strength solutions implies that contributions from mineral fragment colloids to the total mobile source term of radionuclides in a salt repository are minimal.

As device dimensions decrease, single displacement effects become more important. We measured the gain degradation in III-V heterojunction bipolar transistors due to single particles using a heavy ion microbeam. Two devices with different sizes were irradiated with various ion species ranging from oxygen to gold to study the effect of the irradiation ion mass on gain change. From the single steps in the inverse gain (which is proportional to the number of defects), we calculated cumulative distribution functions to help determine design margins. The displacement process was modeled using the MARLOWE binary collision approximation code. The entire structure of the device was modeled and the defects in the base-emitter junction were counted to be compared with the experimental results. While we found good agreement for the large device, we had to modify our model to reach reasonable agreement for the small device.

A bipolar-transistor-based sensor technique has been used to compare silicon displacement damage from known and unknown neutron energy spectra generated in nuclear reactor and high-energy-density physics environments. The technique has been shown to yield 1-MeV(Si) equivalent neutron fluence measurements comparable to traditional neutron activation dosimetry. This paper significantly extends previous results by evaluating three types of bipolar devices utilized as displacement damage sensors at a nuclear research reactor and at a Pelletron particle accelerator. Ionizing dose effects are compensated for via comparisons with 10-keV X-ray and/or cobalt-60 gamma ray irradiations. Nonionizing energy loss calculations adequately approximate the correlations between particle and device responses and provide evidence for the use of one particle type to screen the sensitivity of the other.

The development of scramjet engines is an important research area for advancing hypersonic and orbital flights. Progress toward optimal engine designs requires accurate flow simulations together with uncertainty quantification. However, performing uncertainty quantification for scramjet simulations is challenging due to the large number of uncertainparameters involvedandthe high computational costofflow simulations. These difficulties are addressedin this paper by developing practical uncertainty quantification algorithms and computational methods, and deploying themin the current studyto large-eddy simulations ofajet incrossflow inside a simplified HIFiRE Direct Connect Rig scramjet combustor. First, global sensitivity analysis is conducted to identify influential uncertain input parameters, which can help reduce the system's stochastic dimension. Second, because models of different fidelity are used in the overall uncertainty quantification assessment, a framework for quantifying and propagating the uncertainty due to model error is presented. These methods are demonstrated on a nonreacting jet-in-crossflow test problem in a simplified scramjet geometry, with parameter space up to 24 dimensions, using static and dynamic treatments of the turbulence subgrid model, and with two-dimensional and three-dimensional geometries.

The crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl4(cr) undergoes negative thermal expansion (NTE) near T≈10 K, with a coefficient of thermal expansion of α=-1.2 ppm K−1 and a Grüneisen parameter of γ=-1.1. The bulk modulus is predicted to vary from K0=8.7 to 7.0 GPa in the temperature range 0–550 K. The isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

Abstract not provided.

This work presents two computational efficiency improvements for the hybridizable discontinuous Galerkin (HDG) fluid-structure interaction (FSI) model presented by Sheldon et al. A new formulation for the solid is presented that eliminates the global displacement, resulting in the velocity being the only global solid variable. This necessitates a change to the solid-mesh displacement coupling, which is accounted for by coupling the local solid displacement to the global mesh displacement. Additionally, the mesh basis and test functions are restricted to linear polynomials, rather than being equal-order with the fluid and solid. This change increases the computational efficiency dynamically, with greater benefit the higher order the computation, when compared to an equal-order formulation. These two improvements result in a 50% reduction in the number of global degrees of freedom for high-order simulations for both the fluid and solid domains, as well as an approximately 50% reduction in the number of local fluid domain degrees of freedom for high-order simulations. The new, more efficient formulation is compared against that from Sheldon et al. and negligible change of accuracy is found.

Abstract not provided.

Abstract not provided.

The development of scramjet engines is an important research area for advancing hypersonic and orbital flights. Progress towards optimal engine designs requires accurate and computationally affordable flow simulations, as well as uncertainty quantification (UQ). While traditional UQ techniques can become prohibitive under expensive simulations and high-dimensional parameter spaces, polynomial chaos (PC) surrogate modeling is a useful tool for alleviating some of the computational burden. However, non-intrusive quadrature-based constructions of PC expansions relying on a single high-fidelity model can still be quite expensive. We thus introduce a two-stage numerical procedure for constructing PC surrogates while making use of multiple models of different fidelity. The first stage involves an initial dimension reduction through global sensitivity analysis using compressive sensing. The second stage utilizes adaptive sparse quadrature on a multifidelity expansion to compute PC surrogate coefficients in the reduced parameter space where quadrature methods can be more effective. The overall method is used to produce accurate surrogates and to propagate uncertainty induced by uncertain boundary conditions and turbulence model parameters, for performance quantities of interest from large eddy simulations of supersonic reactive flows inside a scramjet engine.

A new time domain electric field integral equation is proposed to solve low frequency problems. This new formulation uses the current and charge densities as unknowns, with a form of the continuity equation that is weighted by a Green's function as a second constraining equation. This equation can be derived from a scalar potential equivalence principle integral equation, which is in contrast to the traditional strong form of the continuity equation that has been used in an ad-hoc manner in the augmented EFIE. Numerical results demonstrate the improved stability of this approach, as well as the accuracy at low frequencies.

As we develop new materials to increase performance of lithium ion batteries for electric vehicles, the impact of potential safety and reliability issues become increasingly important. In addition to electrochemical performance increases (capacity, energy, cycle life, etc.), there are a variety of materials advancements that can be made to improve lithium-ion battery safety. Issues including energetic thermal runaway, electrolyte decomposition and flammability, anode SEI stability, and cell-level abuse tolerance behavior. Introduction of a next generation materials, such as silicon based anode, requires a full understanding of the abuse response and degradation mechanisms for these anodes. This work aims to understand the breakdown of these materials during abuse conditions in order to develop an inherently safe power source for our next generation electric vehicles. The effect of materials level changes (electrolytes, additives, silicon particle size, silicon loading, etc.) to cell level abuse response and runaway reactions will be determined using several techniques. Experimentation will start with base material evaluations in coin cells and overall runaway energy will be evaluated using techniques such as differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and accelerating rate calorimetry (ARC). The goal is to understand the effect of materials parameters on the runaway reactions, which can then be correlated to the response seen on larger cells (18650). Experiments conducted showed that there was significant response from these electrodes. Efforts to minimize risk during testing were taken by development of a smaller capacity cylindrical design in order to quantify materials decision and how they manifest during abuse response.

Within the SEQUOIA project, funded by the DARPA EQUiPS program, we pursue algorithmic approaches that enable comprehensive design under uncertainty, through inclusion of aleatory/parametric and epistemic/model form uncertainties within scalable forward/inverse UQ approaches. These statistical methods are embedded within design processes that manage computational expense through active subspace, multilevel-multifidelity, and reduced-order modeling approximations. To demonstrate these methods, we focus on the design of devices that involve multi-physics interactions in advanced aerospace vehicles. A particular problem of interest is the shape design of nozzles for advanced vehicles such as the Northrop Grumman UCAS X-47B, involving coupled aero-structural-thermal simulations for nozzle performance. In this paper, we explore a combination of multilevel and multifidelity forward and inverse UQ algorithms to reduce the overall computational cost of the analysis by leveraging hierarchies of model form (i.e., multifidelity hierarchies) and solution discretization (i.e., multilevel hierarchies) in order of exploit trade offs between solution accuracy and cost. In particular, we seek the most cost effective fusion of information across complex multi-dimensional modeling hierarchies. Results to date indicate the utility of multiple approaches, including methods that optimally allocate resources when estimator variance varies smoothly across levels, methods that allocate sufficient sampling density based on sparsity estimates, and methods that employ greedy multilevel refinement.

In this paper, we report the formulation to account for dielectrics in a first principles multipole-based cable braid electromagnetic penetration model. To validate our first principles model, we consider a one-dimensional array of wires, which can be modeled analytically with a multipole-conformal mapping expansion for the wire charges; however, the first principles model can be readily applied to realistic cable geometries. We compare the elastance (i.e., the inverse of the capacitance) results from the first principles cable braid electromagnetic penetration model to those obtained using the analytical model. The results are found in good agreement up to a radius to half spacing ratio of 0.5–0.6, depending on the permittivity of the dielectric used, within the characteristics of many commercial cables. We observe that for typical relative permittivities encountered in braided cables, the transfer elastance values are essentially the same as those of free space; the self-elastance values are also approximated by the free space solution as long as the dielectric discontinuity is taken into account for the planar mode.

Torque feedback control and series elastic actuators are widely used to enable compact, highly-geared electric motors to provide low and controllable mechanical impedance. While these approaches provide certain benefits for control, their impact on system energy consumption is not widely understood. This paper presents a model for examining the energy consumption of drivetrains implementing various target dynamic behaviors in the presence of gear reductions and torque feedback. Analysis of this model reveals that under cyclical motions for many conditions, increasing the gear ratio results in greater energy loss. A similar model is presented for series elastic actuators and used to determine the energy consequences of various spring stiffness values. Both models enable the computation and optimization of power based on specific hardware manifestations, and illustrate how energy consumption sometimes defies conventional best-practices. Results of evaluating these two topologies as part of a drivetrain design optimization for two energy-efficient electrically driven humanoids are summarized. The model presented enables robot designers to predict the energy consequences of gearing and series elasticity for future robot designs, helping to avoid substantial energy sinks that may be inadvertently introduced if these issues are not properly analyzed.

Amphiphilic Janus particles demonstrate unique assembly structures when dried on a hydrophilic substrate. Particle orientations are influenced by amphiphilicity and Janus balance. A three-stage model is developed to describe the process. Simulation further indicates the dominant force is capillary attraction due to the interface pinning at rough Janus boundaries.

A pair of thallium salen derivatives was synthesized and characterized for potential use as monitors (or taggants) or as models for Group 13 complexes for subterranean fluid flows. These precursors were isolated from the reaction of thallium ethoxide with N,N′-bis(3,5-di-tert-butylsalicylidene)-ethylenediamine (H2-salo-But), or N,N′-bis(3,5-di-tert-butylsalicylidene)-1,2-phenylenediamine (H2-saloPh-But). The products were identified by single crystal X-ray diffraction as: [((μ-O)2,κ1-(N)(N′)salo-But)Tl2] (1) and {[((μ-O)2saloPh-But)Tl2][((μ-O)2,κ1-(N)(N′)saloPh-But)Tl2]} (2). Both structures are similar, wherein each O atom of the salo moiety bridges the two Tl atoms, leading to a Tl⋯Tl interaction, which is further stabilized by an intramolecular π-bond with neighboring phenyl rings. For 1, an additional Tl⋯N interaction was solved for each metal center; whereas, for 2, one of the two molecules in the matrix has a weak Tl⋯N interaction but no bonding noted in the other molecule. Both Density Functional Theory (DFT) calculations and variable temperature solution 205Tl NMR studies of 1 and 2 further confirmed the Tl⋯Tl interaction. The UV-vis absorbance spectra of these compounds had an absorbance peak at 392 nm for 1 and a broad absorbance peak centered at 469 nm for 2, which were found to be in good agreement with the DFT calculated spectra that were dominated by the singlet state. Fluorescence emission and excitation studies reveal absorptions at 360 and 380 nm for 1 and 2, respectively, which are attributed to the Tl⋯Tl metal centers. To demonstrate practicality, fluorescence spectra of 1 and 2 were obtained using a handheld 405 nm cw laser pointer and portable spectrometer where compound 1 was found to glow 15 times brighter than compound 2. Only compound 1 was found to survive the simulated deep-well conditions explored, which was attributed to the Tl⋯N interaction noted for 1 but not for 2.

When making computational simulation predictions of multi-physics engineering systems, sources of uncertainty in the prediction need to be acknowledged and included in the analysis within the current paradigm of striving for simulation credibility. A thermal analysis of an aerospace geometry was performed at Sandia National Laboratories. For this analysis a verification, validation and uncertainty quantification workflow provided structure for the analysis, resulting in the quantification of significant uncertainty sources including spatial numerical error and material property parametric uncertainty. It was hypothesized that the parametric uncertainty and numerical errors were independent and separable for this application. This hypothesis was supported by performing uncertainty quantification simulations at multiple mesh resolutions, while being limited by resources to minimize the number of medium and high resolution simulations. Based on this supported hypothesis, a prediction including parametric uncertainty and a systematic mesh bias are used to make a margin assessment that avoids unnecessary uncertainty obscuring the results and optimizes computing resources.

Diesel piston bowl geometry can affect turbulent mixing and therefore it impacts heat-release rates, thermal efficiency, and soot emissions. The focus of this work is on the effects of bowl geometry and injection timing on turbulent flow structure. This computational study compares engine behavior with two pistons representing competing approaches to combustion chamber design: a conventional, re-entrant piston bowl and a stepped-lip piston bowl. Three-dimensional computational fluid dynamics (CFD) simulations are performed for a part-load, conventional diesel combustion operating point with a pilot-main injection strategy under non-combusting conditions. Two injection timings are simulated based on experimental findings: an injection timing for which the stepped-lip piston enables significant efficiency and emissions benefits, and an injection timing with diminished benefits compared to the conventional, re-entrant piston. While the flow structure in the conventional, re-entrant combustion chamber is dominated by a single toroidal vortex, the turbulent flow evolution in the stepped-lip combustion chamber depends more strongly on main injection timing. For the injection timing at which faster mixing controlled heat release and reduced soot emissions have been observed experimentally, the simulation predicts the formation of two additional recirculation zones created by interactions with the stepped-lip. Analysis of the CFD results reveals the mechanisms responsible for these recirculating flow structures. Vertical convection of outward radial momentum drives the formation of the recirculation zone in the squish region, while adverse pressure gradients drive flow inward near the cylinder head, thereby contributing to the formation of the second recirculation zone above the step. Bulk gas density is higher for the near-TDC injection timing than for the later injection timing. This leads to increased air entrainment into the sprays and slower spray velocities, so the sprays take longer to interact with the step, and beneficial recirculating flow structures are not obseved.

This open access book examines how the social sciences can be integrated into the praxis of engineering and science, presenting unique perspectives on the interplay between engineering and social science. Motivated by the report by the Commission on Humanities and Social Sciences of the American Association of Arts and Sciences, which emphasizes the importance of social sciences and Humanities in technical fields, the essays and papers collected in this book were presented at the NSF-funded workshop ‘Engineering a Better Future: Interplay between Engineering, Social Sciences and Innovation’, which brought together a singular collection of people, topics and disciplines. The book is split into three parts: A. Meeting at the Middle: Challenges to educating at the boundaries covers experiments in combining engineering education and the social sciences; B. Engineers Shaping Human Affairs: Investigating the interaction between social sciences and engineering, including the cult of innovation, politics of engineering, engineering design and future of societies; and C. Engineering the Engineers: Investigates thinking about design with papers on the art and science of science and engineering practice.

Dynamic probabilistic risk assessment (DPRA) methodologies and the dynamic event tree (DET) methodology specifically allow traditional PRA to be complemented by insights into time-dependent behavior. The ADAPT DET driver has been enhanced recently to provide greater capability to generate DETs and analyze results. The functions that ADAPT uses to gather and present output data have been standardized and enhanced with the goal of automating as much of the process as feasible while remaining simulator and technology agnostic. These individual enhancements come together to reduce the burden on the analyst and allow insights to be discovered more quickly. A recent goal has been the use of ADAPT on high performance computing (HPC) platforms. The number and granularity of treatment of uncertain parameters in a DET may lead to a state space explosion unless DETs are truncated (e.g., using a probability threshold) which may make the complete DET to be infeasible to run on local machines or small computer clusters. Progress can be greatly accelerated by using the large capacity of HPCs. A scheme is presented by which ADAPT gains the capability to distribute jobs to an HPC and retrieve the results seamlessly alongside other types of computation hosts.

The use of exhaust gas recirculation (EGR) in spark ignition engines has been shown to have a number of beneficial effects under specific operating conditions. These include reducing pumping work under part load conditions, reducing NOx emissions and heat losses by lowering peak combustion temperatures, and by reducing the tendency for engine knock (caused by end-gas autoignition) under certain operating regimes. In this study, the effects of EGR addition on knocking combustion are investigated through a combined experimental and modeling approach. The problem is investigated by considering the effects of individual EGR constituents, such as CO2, N2, and H2O, on knock, both individually and combined, and with and without traces species, such as unburned hydrocarbons and NOx. The effects of engine compression ratio and fuel composition on the effectiveness of knock suppression with EGR addition were also investigated. A parametric, experimental matrix of diluents, compression ratio, and fuels was tested to measure knock-limited combustion phasing of each combination. The resulting knock limits were evaluated in the context of thermodynamic effects on the closed cycle, chemical interactions between the EGR constituents and the fuel-oxidizer mixture, and the effect of altered pressure-temperature trajectories on fuel-autoignition behavior. This paper provides an overview of the experimental results, and uses chemical-kinetic modeling to investigate the behavior of a particular fuel - diluent combination which had a strong sensitivity to compression ratio variation. The numerical results shed light on the complex interactions between fuel chemistry, the engine's thermodynamic cycle, and the effect of residence times on the autoignition chemistry which leads to knock. An important and fuel-dependent role of thermal stratification in the end-gas is also suggested by the chemical-kinetics modeling of the experimentally observed knock limits.

Gene therapy has long held promise to correct a variety of human diseases and defects. Discovery of the Clustered Regularly-Interspaced Short Palindromic Repeats (CRISPR), the mechanism of the CRISPRbased prokaryotic adaptive immune system (CRISPR-associated system, Cas), and its repurposing into a potent gene editing tool has revolutionized the field of molecular biology and generated excitement for new and improved gene therapies. Additionally, the simplicity and flexibility of the CRISPR/Cas9 site-specific nuclease system has led to its widespread use in many biological research areas including development of model cell lines, discovering mechanisms of disease, identifying disease targets, development of transgene animals and plants, and transcriptional modulation. In this review, we present the brief history and basic mechanisms of the CRISPR/Cas9 system and its predecessors (ZFNs and TALENs), lessons learned from past human gene therapy efforts, and recent modifications of CRISPR/ Cas9 to provide functions beyond gene editing. We introduce several factors that influence CRISPR/ Cas9 efficacy which must be addressed before effective in vivo human gene therapy can be realized. The focus then turns to the most difficult barrier to potential in vivo use of CRISPR/Cas9, delivery. We detail the various cargos and delivery vehicles reported for CRISPR/Cas9, including physical delivery methods (e.g. microinjection; electroporation), viral delivery methods (e.g. adeno-associated virus (AAV); full-sized adenovirus and lentivirus), and non-viral delivery methods (e.g. liposomes; polyplexes; gold particles), and discuss their relative merits. We also examine several technologies that, while not currently reported for CRISPR/Cas9 delivery, appear to have promise in this field. The therapeutic potential of CRISPR/Cas9 is vast and will only increase as the technology and its delivery improves.

In this study, we experimentally investigate the high-temperature oxidation kinetics of n-pentane, 1-pentene and 2-methyl-2-butene (2M2B) in a combustion environment using flame-sampling molecular beam mass spectrometry. The selected C5 fuels are prototypes for linear and branched, saturated and unsaturated fuel components, featuring different C-C and C-H bond structures. It is shown that the formation tendency of species, such as polycyclic aromatic hydrocarbons (PAHs), yielded through mass growth reactions increases drastically in the sequence n-pentane < 1-pentene < 2M2B. This comparative study enables valuable insights into fuel-dependent reaction sequences of the gas-phase combustion mechanism that provide explanations for the observed difference in the PAH formation tendency. First, we investigate the fuel-structure-dependent formation of small hydrocarbon species that are yielded as intermediate species during the fuel decomposition, because these species are at the origin of the subsequent mass growth reaction pathways. Second, we review typical PAH formation reactions inspecting repetitive growth sequences in dependence of the molecular fuel structure. Third, we discuss how differences in the intermediate species pool influence the formation reactions of key aromatic ring species that are important for the PAH growth process underlying soot formation. As a main result it was found that for the fuels featuring a CC double bond, the chemistry of their allylic fuel radicals and their decomposition products strongly influences the combination reactions to the initially formed aromatic ring species and as a consequence, the PAH formation tendency.

In an effort to utilize their unique photoactive properties, porphyrin monomers were assembled into tetragonal microparticles by a surfactant-assisted neutralization method through the cooperative interactions between the porphyrin building blocks including π-π stacking, J-aggregation and metal-ligand coordination. Electron microscopy characterization in combination with X-ray diffraction confirmed the three-dimensional ordered tetragonal microstructures with stable crystalline frameworks and well defined external surface morphology. Optical absorption and fluorescence spectroscopy revealed enhanced absorbance properties as compared with the raw porphyrin material, favourable for chromophore excitation and energy transport. With active and responsive optical properties, these new porphyrin microparticles look to serve as promising components for a wide range of applications including sensing, diagnostics, solar cells, and optoelectronic devices.

We recently developed a vacuum assisted micelle confinement synthesis for spherical microparticles of CL-20 with outstanding monodispersity. These microparticles are promising energetic material for explosive devices with enhanced and predictable performances. In this work, to facilitate further development and application of this synthesis, the particle growth process was monitored by in-situ dynamic light scattering measurements. The result was interpreted by a finite element model to obtain critical parameters. These parameters were then used to predict the behavior and product quality of batch synthesis under various operation conditions.

A new quantum dot synthesis method based on metallic-block copolymer precursors was developed. The synthesis produced CdS QDs assembled into chains. This method provides a new model for the study of 1D QD chains to determine its effect on charge transport and optoelectronic coupling. This synthesis method was readily extended to other semiconductor materials including PbS and perovskites producing QDs of various shapes. It evidenced further promise of this synthesis method to assist in the assembly, shape and size control of various nanomaterials.

Low dimensional lead halide perovskite particles are of tremendous interest due to their size-tunable band gaps, low exciton binding energy, high absorption coefficients, outstanding quantum and photovoltaic efficiencies. Herein we report a new solution-based synthesis of stabilized Cs4PbBr6 perovskite particles with high luminescence. This method requires only mild conditions and produces colloidal particles that are ideal for highly efficient solution-based device fabrications. The synthesized microstructures not only display outstanding luminescence quantum yield but also long term stability in atmospheric conditions. Partial halide substitutions were also demonstrated to extend photoluminescence spectra of the perovskite particles. This convenient synthesis and optical tunability of Cs4PbBr6 perovskite particles will be advantageous for future applications of optoelectronic advices.

Containment bypass scenarios in nuclear power plants can lead to large early release of radionuclides. A residual heat removal (RHR) system interfacing system loss of coolant accident (ISLOCA) has the potential to cause a hazardous environment in the auxiliary building, a loss of coolant from the primary system, a pathway for early release of radionuclides, and the failure of a system important to safely shutting down the plant. Prevention of this accident sequence relies on active systems that may be vulnerable to cyber failures in new or retrofitted plants with digital instrumentation and control systems. RHR ISLOCA in a hypothetical pressurized water reactor is analyzed in a dynamic framework to evaluate the time-dependent effects of various uncertainties on the state of the nuclear fuel, the auxiliary building environment, and the release of radionuclides. The ADAPT dynamic event tree code is used to drive both the MELCOR severe accident analysis code and the RADTRAD dose calculation code to track the progression of the accident from the initiating event to its end states. The resulting data set is then mined for insights into key events and their impacts on the final state of the plant and radionuclide releases.

The recovery of approximately sparse or compressible coefficients in a polynomial chaos expansion is a common goal in many modern parametric uncertainty quantification (UQ) problems. However, relatively little effort in UQ has been directed toward theoretical and computational strategies for addressing the sparse corruptions problem, where a small number of measurements are highly corrupted. Such a situation has become pertinent today since modern computational frameworks are sufficiently complex with many interdependent components that may introduce hardware and software failures, some of which can be difficult to detect and result in a highly polluted simulation result. In this paper we present a novel compressive sampling-based theoretical analysis for a regularized \ell1 minimization algorithm that aims to recover sparse expansion coefficients in the presence of measurement corruptions. Our recovery results are uniform (the theoretical guarantees hold for all compressible signals and compressible corruptions vectors) and prescribe algorithmic regularization parameters in terms of a user-defined a priori estimate on the ratio of measurements that are believed to be corrupted. We also propose an iteratively reweighted optimization algorithm that automatically refines the value of the regularization parameter and empirically produces superior results. Our numerical results test our framework on several medium to high dimensional examples of solutions to parameterized differential equations and demonstrate the effectiveness of our approach.

The laser damage thresholds of optical coatings can degrade over time due to a variety of factors, including contamination and aging. Optical coatings deposited using electron beam evaporation are particularly susceptible to degradation due to their porous structure. In a previous study, the laser damage thresholds of optical coatings were reduced by roughly a factor of two from 2013 to 2017. The coatings in question were high reflectors for 1054 nm that contained SiO 2 and HfO 2 and/or TiO 2 layers, and they were stored in sealed PETG containers in a class 100 cleanroom with temperature control. At the time, it was not certain whether contamination or thin film aging effects were responsible for the reduced laser damage thresholds. Therefore, to better understand the role of contamination, the coatings were recleaned and the laser damage thresholds were measured again in 2018. The results indicate that contamination played the most dominant role in reducing the laser damage thresholds of these optical coatings, even though they were stored in an environment that was presumed to be clean.

Multi-material composite structures develop residual stresses during the curing process due to dissimilar material properties, which eventually may lead to failure in the form of fracture, delamination, or disbonding. Experimentally determining residual stresses can be both time and cost prohibitive, whereas accurate simulated predictions of residual stresses can be cheaper and provide equivalent information during the design process. Residual stresses can be simulated through several different approaches of varying complexity. The method employed in this study assumes the majority of residual stresses are developed due the mismatch of coefficients of thermal expansion and polymer shrinkage, which is indirectly accounted for by calibrating the simulation with an experimentally determined stress free temperature. This method has shown success in predicting the residual stress states across different material combinations and structures in previous studies. Simply using single, or nominal, inputs to the simulation may provide a reasonable prediction, but will be unable to provide any confidence when failure could occur. Therefore, one must consider the natural stochastic behavior of the materials and geometry through an uncertainty quantification study. However, a limitation in performing uncertainty quantification studies for more complex models exists due to the large number of material and geometry parameters that need to be considered. The results from a previously conducted survey of sensitivity analysis methods were leveraged to reduce the number of parameters considered during an uncertainty quantification study, as well as decrease the computational cost in determining the sensitive parameters. This allowed the application of uncertainty quantification methods to validate more complex multi-material structures against experimental results. The structure that will be considered is a multi-material split ring comprised of three layers: Aluminum, glass fiber composite, and carbon fiber composite.

The U.S. Nuclear Regulatory Commission initiated the state-of-the-art reactor consequence analyses (SOARCA) project to develop realistic estimates of the offsite radiological health consequences for potential severe reactor accidents. The SOARCA analysis of an ice condenser containment plant was performed because its relatively low design pressure and reliance on igniters makes it potentially susceptible to early containment failure from hydrogen combustion during a severe accident. The focus was on station blackout accident scenarios where all alternating current power is lost. Accident progression calculations used the MELCOR computer code and offsite consequence analyses were performed with MACCS. The analysis included more than 500 MELCOR and MACCS simulations to account for uncertainty in important accident progression and offsite consequence input parameters. Consequences from severe nuclear power plant accidents modeled in this and previous SOARCA analyses are smaller than calculated in earlier studies. The delayed releases calculated provide more time for emergency response actions. The results show that early containment failure is very unlikely, even without successful use of igniters. However, these results are dependent on the distributions assigned to safety valve failure-to-close parameters, and considerable uncertainty remains on the true distributions for these parameters due to very limited test data. Even for scenarios resulting in early containment failure, the calculated individual latent fatal cancer risks are very small. Early and latent-cancer fatality risks are one focus of this paper. Regression results showing the most influential parameters are also discussed.

An ENUN 32P cask supplied by Equipos Nucleares S.A. (ENSA) was transported 9,600 miles by road, sea, and rail in 2017 in order to collect shock and vibration data on the cask system and surrogate spent fuel assemblies within the cask. The task of examining 101,857 ASCII data files – 6.002 terabytes of data (this includes binary and ASCII files) – has begun. Some results of preliminary analyses are presented in this paper. A total of seventy-seven accelerometers and strain gauges were attached by Sandia National Laboratories (SNL) to three surrogate spent fuel assemblies, the cask basket, the cask body, the transport cradle, and the transport platforms. The assemblies were provided by SNL, Empresa Nacional de Residuos Radiactivos, S.A. (ENRESA), and a collaboration of Korean institutions. The cask system was first subjected to cask handling operations at the ENSA facility. The cask was then transported by heavy-haul truck in northern Spain and shipped from Spain to Belgium and subsequently to Baltimore on two roll-on/roll-off ships. From Baltimore, the cask was transported by rail using a 12- axle railcar to the American Association of Railroads’ Transportation Technology Center, Inc. (TTCI) near Pueblo, Colorado where a series of special rail tests were performed. Data were continuously collected during this entire sequence of multi-modal transportation events. (We did not collect data on the transfer between modes of transportation.) Of particular interest – indeed the original motivation for these tests – are the strains measured on the zirconium-alloy tubes in the assemblies. The strains for each of the transport modes are compared to the yield strength of irradiated Zircaloy to illustrate the margin against rod failure during normal conditions of transport. The accelerometer data provides essential comparisons of the accelerations on the different components of the cask system exhibiting both amplification and attenuation of the accelerations at the transport platforms through the cradle and cask and up to the interior of the cask. These data are essential for modeling cask systems. This paper concentrates on analyses of the testing of the cask on a 12-axle railcar at TTCI.

This work demonstrates that the ionic selectivity and ionic conductivity of nanoporous membranes can be controlled independently via layer-by-layer (LbL) deposition of polyelectrolytes and subsequent selective cross-linking of these polymer layers. LbL deposition offers a scalable, inexpensive method to tune the ion transport properties of nanoporous membranes by sequentially dip coating layers of cationic polyethyleneimine and anionic poly(acrylic acid) onto polycarbonate membranes. The cationic and anionic polymers are self-assembled through electrostatic and hydrogen bonding interactions and are chemically crosslinked to both change the charge distribution and improve the intermolecular integrity of the deposited films. Both the thickness of the deposited coating and the use of chemical cross-linking agents influence charge transport properties significantly. Increased polyelectrolyte thickness increases the selectivity for cationic transport through the membranes while adding polyelectrolyte films decreases the ionic conductivity compared to an uncoated membrane. Once the nanopores are filled, no additional decrease in conductivity is observed with increasing film thickness and, upon cross-linking, a portion of the lost conductivity is recovered. The cross-linking agent also influences the ionic selectivity of the resulting polyelectrolyte membranes. Increased selectivity for cationic transport occurs when using glutaraldehyde as the cross-linking agent, as expected due to the selective cross-linking of primary amines that decreases the net positive charge. Together, these results inform deposition of chemically robust, highly conductive, ion-selective membranes onto inexpensive porous supports for applications ranging from energy storage to water purification.

The corrosion behavior of selective laser melted (SLM) 304L was investigated and compared to conventional wrought 304L in aqueous chloride and acidic solutions. Through immersed electrochemical testing and exposure in acidic solutions, the SLM 304L exhibited superior pitting resistance in the polished state compared to wrought 304L. However, the surface condition of the SLM material had a great impact on its corrosion resistance, with the grit-blasted condition exhibiting severely diminished pitting resistance. Local scale, capillary micro-electrochemical and scanning electrochemical microscopy investigations, identified porosity as a contributing factor to decreased corrosion resistance. Preferential corrosion attack was not observed to be related to the characteristic underlying cellular microstructure produced through SLM processing. This study highlights the effects of SLM microstructural features on corrosion resistance, specifically the substantial influence of surface finish on SLM corrosion behavior and the need for development and optimization of processing techniques to improve surface finish.

In light- and medium-duty diesel engines, piston bowl shape influences thermal efficiency, either due to changes in wall heat loss or to changes in the heat release rate. The relative contributions of these two factors are not clearly described in the literature. In this work, two production piston bowls are adapted for use in a single cylinder research engine: a conventional, re-entrant piston, and a stepped-lip piston. An injection timing sweep is performed at constant load with each piston, and heat release analyses provide information about thermal efficiency, wall heat loss, and the degree of constant volume combustion. Zero-dimensional thermodynamic simulations provide further insight and support for the experimental results. The effect of bowl geometry on wall heat loss depends on injection timing, but changes in wall heat loss cannot explain changes in efficiency. Late cycle heat release is faster with the stepped-lip bowl than with the conventional re-entrant bowl, which leads to a higher degree of constant volume combustion and therefore higher thermal efficiency. This effect also depends on injection timing. In general, increasing the degree of constant volume combustion is significantly more effective at improving thermal efficiency than decreasing wall heat loss. Maximizing thermal efficiency will require a deeper understanding of how bowl geometry impacts flow structure, turbulent mixing, and mixing-controlled combustion.

Modeling of chemical and ionization reactions at the extreme conditions of upper-atmosphere hypersonic flow has been critical for spacecraft design from the Apollo era to the present because chemical activity in the flow reduces heat transfer. Nitrogen, which behaves as an inert gas in ambient flows, becomes chemically active under conditions of hypersonic reentry (-10,000 K). Atmospheric chemical reactions during hypersonic reentry are dominated by dissociation of diatomic nitrogen and oxygen molecules and exchange reactions involving diatomic molecules and single atoms. At higher temperatures, ionization also occurs.

Abstract not provided.

Abstract not provided.

The dissociative photoionization processes of methyl hydroperoxide (CH3OOH) have been studied by imaging Photoelectron Photoion Coincidence (iPEPICO) spectroscopy experiments as well as quantum-chemical and statistical rate calculations. Energy selected CH3OOH+ ions dissociate into CH2OOH+, HCO+, CH3 +, and H3O+ ions in the 11.4-14.0 eV photon energy range. The lowest-energy dissociation channel is the formation of the cation of the smallest "QOOH" radical, CH2OOH+. An extended RRKM model fitted to the experimental data yields a 0 K appearance energy of 11.647 ± 0.005 eV for the CH2OOH+ ion, and a 74.2 ± 2.6 kJ mol-1 mixed experimental-theoretical 0 K heat of formation for the CH2OOH radical. The proton affinity of the Criegee intermediate, CH2OO, was also obtained from the heat of formation of CH2OOH+ (792.8 ± 0.9 kJ mol-1) to be 847.7 ± 1.1 kJ mol-1, reducing the uncertainty of the previously available computational value by a factor of 4. RRKM modeling of the complex web of possible rearrangement-dissociation processes was used to model the higher-energy fragmentation. Supported by Born-Oppenheimer molecular dynamics simulations, we found that the HCO+ fragment ion is produced through a roaming transition state followed by a low barrier. H3O+ is formed in a consecutive process from the CH2OOH+ fragment ion, while direct C-O fission of the molecular ion leads to the methyl cation.

We present here a multi-length scale integration of compositionally tailored NaSICON-based Na+ conductors to create a high Na+ conductivity system resistant to chemical attack in strongly alkaline aqueous environments. Using the Pourbaix Atlas as a generalized guide to chemical stability, we identify NaHf2P3O12 (NHP) as a candidate NaSICON material for enhanced chemical stability at pH > 12, and demonstrate the stability of NHP powders under accelerated aging conditions of 80 °C and pH = 13-15 for a variety of alkali metal cations. To compensate for the relatively low ionic conductivity of NHP, we develop a new low temperature (775 °C) alkoxide-based solution deposition chemistry to apply dense NHP thin films onto both platinized silicon wafers and bulk, high Na+ conductivity Na3Zr2Si2PO12 (NZSP) pellets. These NHP films display Na+ conductivities of 1.35 × 10-5 S cm-1 at 200 °C and an activation energy of 0.53 eV, similar to literature reports for bulk NHP pellets. Under aggressive conditions of 10 M KOH at 80 °C, NHP thin films successfully served as an alkaline-resistant barrier, extending the lifetime of NZSP pellets from 4.26 to 36.0 h. This integration of compositionally distinct Na+ conductors across disparate length scales (nm, mm) and processing techniques (chemically-derived, traditional powder) represents a promising new avenue by which Na+ conducting systems may be utilized in alkaline environments previously thought incompatible with ceramic Na+ conductors.

Low-temperature gasoline combustion (LTGC) engines can deliver high efficiencies, with ultra-low emissions of nitrogen oxides (NOx) and particulate matter (PM). However, controlling the combustion timing and maintaining robust operation remains a challenge for LTGC engines. One promising technique to overcoming these challenges is spark assist (SA). In this work, well-controlled, fully premixed experiments are performed in a single-cylinder LTGC research engine at 1200 rpm using a cylinder head modified to accommodate a spark plug. Compression ratios (CR) of 16:1 and 14:1 were used during the experiments. Two different fuels were also tested, with properties representative of premium- and regular-grade market gasolines. SA was found to work well for both CRs and fuels. The equivalence ratio limits and the effect of intake-pressure boost on the ability of SA to compensate for a reduced Tin were studied. For the conditions studied, =0.42 was found to be most effective for SA. At lower equivalence ratios the flame propagation was too weak, whereas =0.45 was closer to the CI knock/stability limit, which resulted in a smaller range of CA50 control and Tin compensation. At =0.42, SA worked well from Pin = 1.0 to 1.6 bar, but the range of effective Tin compensation dropped progressively with boost from 21 °C at Pin = 1.0 bar to the equivalent of 12 °C at Pin = 1.6 bar. The amount of control authority using SA was demonstrated by varying the spark timing, advancing CA50 to the onset of strong knocking and then retarding CA50 to near misfire. SA provided good control, however the CA50 control range decreased from 7.2° CA at Pin = 1.0 bar to 4.2° CA at Pin = 1.6 bar. For all intake pressures at these well-mixed conditions, NOx emissions for SA were less than for compression ignition only, and all were below the US-2010 Heavy Duty limit.

The development of scramjet engines is an important research area for advancing hypersonic and orbital flights. Progress toward optimal engine designs requires accurate flow simulations together with uncertainty quantification. However, performing uncertainty quantification for scramjet simulations is challenging due to the large number of uncertainparameters involvedandthe high computational costofflow simulations. These difficulties are addressedin this paper by developing practical uncertainty quantification algorithms and computational methods, and deploying themin the current studyto large-eddy simulations ofajet incrossflow inside a simplified HIFiRE Direct Connect Rig scramjet combustor. First, global sensitivity analysis is conducted to identify influential uncertain input parameters, which can help reduce the system's stochastic dimension. Second, because models of different fidelity are used in the overall uncertainty quantification assessment, a framework for quantifying and propagating the uncertainty due to model error is presented. These methods are demonstrated on a nonreacting jet-in-crossflow test problem in a simplified scramjet geometry, with parameter space up to 24 dimensions, using static and dynamic treatments of the turbulence subgrid model, and with two-dimensional and three-dimensional geometries.

Flow maldistribution in microchannel heat exchanger(MCHEs) can negatively impact heat exchanger effectiveness.Several rules of thumb exist about designing for uniform flow,but very little data are published to support these claims. In thiswork, complementary experiments and computational fluiddynamics (CFD) simulations of MCHEs enable a solidunderstanding of flow uniformity to a higher level of detail thanpreviously seen. Experiments provide a validation data source toassess CFD predictive capability. The traditional semi-circularheader geometry is tested. Experiments are carried out in a clearacrylic MCHE and water flow is measured optically with particleimage velocimetry. CFD boundary conditions are matched tothose in the experiment and the outputs, specifically velocity andturbulent kinetic energy profiles, are compared.

Teixobactin (Txb) is a recently discovered antibiotic against Gram-positive bacteria that induces no detectable resistance. The bactericidal mechanism is believed to be the inhibition of cell wall biosynthesis by Txb binding to lipid II and lipid III. Txb binding specificity likely arises from targeting of the shared lipid component, the pyrophosphate moiety. Despite synthesis and functional assessment of numerous chemical analogs of Txb, and consequent identification of the Txb pharmacophore, the detailed structural information of Txb-substrate binding is still lacking. Here, we use molecular modeling and microsecond-scale molecular dynamics simulations to capture the formation of Txb-lipid II complexes at a membrane surface. Two dominant binding conformations were observed, both showing characteristic lipid II phosphate binding by the Txb backbone amides near the C-terminal cyclodepsipeptide (d-Thr8-Ile11) ring. Additionally, binding by Txb also involved the side chain hydroxyl group of Ser7, as well as a secondary phosphate binding provided by the side chain of l-allo-enduracididine. Interestingly, those conformations differ by swapping two groups of hydrogen bond donors that coordinate the two phosphate moieties of lipid II, resulting in opposite orientations of lipid II binding. In addition, residues d-allo-Ile5 and Ile6 serve as the membrane anchors in both Txb conformations, regardless of the detailed phosphate binding interactions near the cyclodepsipeptide ring. The role of hydrophobic residues in Txb activity is primarily for its membrane insertion, and subsidiarily to provide non-polar interactions with the lipid II tail. Based on the Txb-lipid II interactions captured in their complexes, as well as their partitioning depths into the membrane, we propose that the bactericidal mechanism of Txb is to arrest cell wall synthesis by selectively inhibiting the transglycosylation of peptidoglycan, while possibly leaving the transpeptidation step unaffected. The observed "pyrophosphate caging" mechanism of lipid II inhibition appears to be similar to some lantibiotics, but different from that of vancomycin or bacitracin.

We report on mode selection and tuning properties of vertical-external-cavity surface-emitting lasers (VECSELs) containing coupled semiconductor and external cavities of total length less than 1 mm. Our goal is to create narrowlinewidth (<1MHz) single-frequency VECSELs that operate near 850 nm on a single longitudinal cavity resonance and tune versus temperature without mode hops. We have designed, fabricated, and measured VECSELs with external-cavity lengths ranging from 25 to 800 μm. We compare simulated and measured coupled-cavity mode frequencies and discuss criteria for single mode selection.

Sandia National Laboratories and the National Renewable Energy Laboratory conducted a field campaign at the Scaled Wind Farm Technology (SWiFT) Facility using a customized scanning lidar from the Technical University of Denmark. The results from this field campaign were used to assess the predictive capability of computational models to capture wake dissipation and wake trajectory downstream of a wind turbine. The present work used large-eddy simulations of the wind turbine wake and a virtual SpinnerLidar to quantify the uncertainty of wind turbine wake position due to the line-of-sight sampling and probe volume averaging effects of the lidar. The LES simulations were of the SWiFT wind turbine at both a 0° and 30° yaw offset with a stable inflow. The wake position extracted from the simulated lidar sampling had an uncertainty of 2.8 m and m as compared to the wake position extracted from the full velocity field with 0° and 30° yaw offset, respectively. The larger uncertainty in calculated wake position of the 30° yaw offset case was due to the increased angle of the wake position relative to the axial flow direction and the resulting decrease in the line-of-sight velocity relative the axial velocity.

Effectively using a graphics processing unit (GPU) for Monte Carlo particle transport is a challenging task due to its memory storage requirements and traditionally divergent algorithms. Most efforts in this area have focused on the entire transport process, choosing to use atomic operations or tally replication Tor computing tallies. This work isolates the performance of the tallies from the rest of the transport process, and studies the impact of using different approaches for tallying on the GPU. Five implementations of a photon escape tally are compared, using both single and double precision data types. Results show that replicating tallies is clearly the best option overall, if there is enough memory available on the GPU to store them. When insufficient memory becomes an issue, the best method to use depends on the size, data type, and update frequency of the tally. Global atomic updates can be a reasonable option in some cases, especially if they arc infrequently used. However, there arc two alternatives for general-purpose tallying that were shown to be more effective in most of the scenarios considered. These two alternatives arc based on NVIDIA's warp shuffle feature, which allows 32 threads to simultaneously exchange or broadcast data, minimizing the number of atomic operations needed to get the final tally result.

We implemented a computationally efficient model for a corner-supported, thin, rectangular, orthotropic polyvinylidene fluoride (PVDF) laminate membrane, actuated by a two-dimensional array of segmented electrodes. The laminate can be used as shape-controlled electromagnetic reflector and the model estimates the reflector's shape given an array of control voltages. In this paper, we describe a model to determine the shape of the laminate for a given distribution of control voltages. Then, we investigate the surface shape error and its sensitivity to the model parameters. Subsequently, we analyze the simulated deflection of the actuated bimorph using a Zernike polynomial decomposition. Finally, we provide a probabilistic description of reflector performance using statistical methods to quantify uncertainty. We make design recommendations for nominal parameter values and their tolerances based on optimization under uncertainty using multiple methods.