Nanoporous materials such as metal-organic frameworks (MOFs) have attractive properties for selective capture of chemical warfare agents (CWAs). For obvious reasons, most research on adsorption of CWAs is performed with simulant molecules rather than real agents. This paper examines how effectively common CWA simulants mimic the adsorption properties of sarin and soman. To this end, we perform molecular simulations in the dilute adsorption limit for four simulants [dimethyl methylphosphonate (DMMP), diethyl chlorophosphate (DCP), diisopropyl fluorophosphate, and dimethyl p-nitrophenyl phosphate (DMNP)] and sarin and soman in a set of 2969 MOFs with experimentally known crystal structures. To establish the robustness of the conclusions with respect to the force field used in these simulations, each system was examined with two independent force fields, a "generic" force field and a density functional theory (DFT)-derived force field we established based on extensive dispersion-corrected DFT calculations of adsorption in the well-known MOF UiO-66. Our results show that when judging the performance of adsorbents using the heat of adsorption, DCP and DMMP are the best simulants for the adsorption of sarin, while DMNP is the best simulant for soman. The adsorption properties of DCP or DMMP show a strong correlation with sarin over a range of MOFs, but the correlation between DMNP and soman is considerably weaker. Comparisons of results with both force fields indicate that our main conclusions are robust with respect to the force field used to define adsorbate-MOF interactions.
HKUST-1 or Cu3BTC2 (BTC = 1,3,5-benzenetricarboxylate) is a prototypical metal-organic framework (MOF) that holds a privileged position among MOFs for device applications, as it can be deposited as thin films on various substrates and surfaces. Recently, new potential applications in electronics have emerged for this material when HKUST-1 was demonstrated to become electrically conductive upon infiltration with 7,7,8,8-tetracyanoquinodimethane (TCNQ). However, the factors that control the morphology and reactivity of the thin films are unknown. Here, we present a study of the thin-film growth process on indium tin oxide and amorphous Si prior to infiltration. From the unusual bimodal, non-log-normal distribution of crystal domain sizes, we conclude that the nucleation of new layers of Cu3BTC2 is greatly enhanced by surface defects and thus difficult to control. We then show that these films can react with methanolic TCNQ solutions to form dense films of the coordination polymer Cu(TCNQ). This chemical conversion is accompanied by dramatic changes in surface morphology, from a surface dominated by truncated octahedra to randomly oriented thin platelets. The change in morphology suggests that the chemical reaction occurs in the liquid phase and is independent of the starting surface morphology. The chemical transformation is accompanied by 10 orders of magnitude change in electrical conductivity, from <10-11 S/cm for the parent Cu3BTC2 material to 10-1 S/cm for the resulting Cu(TCNQ) film. The conversion of Cu3BTC2 films, which can be grown and patterned on a variety of (nonplanar) substrates, to Cu(TCNQ) opens the door for the facile fabrication of more complex electronic devices.
Anders, Mark A.; Lenahan, Patrick M.; Edwards, Arthur H.; Schultz, Peter A.; Van Ginhoven, Renee M.
The performance of silicon carbide (SiC)-based metal-oxide-semiconductor field-effect transistors (MOSFETs) is greatly enhanced by a post-oxidation anneal in NO. These anneals greatly improve effective channel mobilities and substantially decrease interface trap densities. In this work, we investigate the effect of NO anneals on the interface density of states through density functional theory (DFT) calculations and electrically detected magnetic resonance (EDMR) measurements. EDMR measurements on 4H-silicon carbide (4H-SiC) MOSFETs indicate that NO annealing substantially reduces the density of near interface SiC silicon vacancy centers: it results in a 30-fold reduction in the EDMR amplitude. The anneal also alters post-NO anneal resonance line shapes significantly. EDMR measurements exclusively sensitive to interface traps with near midgap energy levels have line shapes relatively unaffected by NO anneals, whereas the measurements sensitive to defects with energy levels more broadly distributed in the 4H-SiC bandgap are significantly altered by the anneals. Using DFT, we show that the observed change in EDMR linewidth and the correlation with energy levels can be explained by nitrogen atoms introduced by the NO annealing substituting into nearby carbon sites of silicon vacancy defects.
Wang, Xiaowei; Cui, Xiaorui; Bhat, Abhishek; Savage, Donald E.; Reno, John L.; Lagally, Max G.; Paiella, Roberto
Single-crystal semiconductor nanomembranes provide unique opportunities for basic studies and device applications of strain engineering by virtue of mechanical properties analogous to those of flexible polymeric materials. Here, we investigate the radiative properties of nanomembranes based on InGaAs (one of the standard active materials for infrared diode lasers) under external mechanical stress. Photoluminescence measurements show that, by varying the applied stress, the InGaAs bandgap energy can be red-shifted by over 250 nm, leading to efficient strain-tunable light emission across the same spectral range. These mechanically stressed nanomembranes could therefore form the basis for actively tunable semiconductor lasers featuring ultrawide tunability of the output wavelength.
Nanocrystalline metals offer significant improvements in structural performance over conventional alloys. However, their performance is limited by grain boundary instability and limited ductility. Solute segregation has been proposed as a stabilization mechanism, however the solute atoms can embrittle grain boundaries and further degrade the toughness. In the present study, we confirm the embrittling effect of solute segregation in Pt–Au alloys. However, more importantly, we show that inhomogeneous chemical segregation to the grain boundary can lead to a new toughening mechanism termed compositional crack arrest. Energy dissipation is facilitated by the formation of nanocrack networks formed when cracks arrested at regions of the grain boundaries that were starved in the embrittling element. This mechanism, in concert with triple junction crack arrest, provides pathways to optimize both thermal stability and energy dissipation. A combination of in situ tensile deformation experiments and molecular dynamics simulations elucidate both the embrittling and toughening processes that can occur as a function of solute content.
The ability to control the light-matter interaction with an external stimulus is a very active area of research since it creates exciting new opportunities for designing optoelectronic devices. Recently, plasmonic metasurfaces have proven to be suitable candidates for achieving a strong light-matter interaction with various types of optical transitions, including intersubband transitions (ISTs) in semiconductor quantum wells (QWs). For voltage modulation of the light-matter interaction, plasmonic metasurfaces coupled to ISTs offer unique advantages since the parameters determining the strength of the interaction can be independently engineered. In this work, we report a proof-of-concept demonstration of a new approach to voltage-tune the coupling between ISTs in QWs and a plasmonic metasurface. In contrast to previous approaches, the IST strength is here modified via control of the electron populations in QWs located in the near field of the metasurface. By turning on and off the ISTs in the semiconductor QWs, we observe a modulation of the optical response of the IST coupled metasurface due to modulation of the coupled light-matter states. Because of the electrostatic design, our device exhibits an extremely low leakage current of ∼6 pA at a maximum operating bias of +1 V and therefore very low power dissipation. Our approach provides a new direction for designing voltage-tunable metasurface-based optical modulators.
Accurate and efficient constitutive modeling remains a cornerstone issue for solid mechanics analysis. Over the years, the LAMÉ advanced material model library has grown to address this challenge by implementing models capable of describing material systems spanning soft polymers to stiff ceramics including both isotropic and anisotropic responses. Inelastic behaviors including (visco)plasticity, damage, and fracture have all incorporated for use in various analyses. This multitude of options and flexibility, however, comes at the cost of many capabilities, features, and responses and the ensuing complexity in the resulting implementation. Therefore, to enhance confidence and enable the utilization of the LAMÉ library in application, this effort seeks to document and verify the various models in the LAMÉ library. Specifically, the broader strategy, organization, and interface of the library itself is first presented. The physical theory, numerical implementation, and user guide for a large set of models is then discussed. Importantly, a number of verification tests are performed with each model to not only have confidence in the model itself but also highlight some important response characteristics and features that may be of interest to end-users. Finally, in looking ahead to the future, approaches to add material models to this library and further expand the capabilities are presented.
Photon-mediated interactions between quantum systems are essential for realizing quantum networks and scalable quantum information processing. We demonstrate such interactions between pairs of silicon-vacancy (SiV) color centers coupled to a diamond nanophotonic cavity. When the optical transitions of the two color centers are tuned into resonance, the coupling to the common cavity mode results in a coherent interaction between them, leading to spectrally resolved superradiant and subradiant states. We use the electronic spin degrees of freedom of the SiV centers to control these optically mediated interactions. Such controlled interactions will be crucial in developing cavity-mediated quantum gates between spin qubits and for realizing scalable quantum network nodes.
Continuous surveillance of the night sky with ground-based optical sensors requires a number of sites distributed around the globe. Due to variable cloud cover, the number of sites required to guarantee nightly observation of all Geosynchronous Earth Orbit slots is greater than that simply required to provide partial coverage. Combining this consideration with the requirements for dark sky sites and adequate supporting infrastructure presents additional limitations on where ground- based telescopes can be located. The authors examine this problem and present results of an optimization approach that can both recommend sites and networks of sites, as well as provide insight into the utility of any individual geographic location.
Here we present the development of a Zeptocalorimeter. The motivation for designing and implementing such a device is driven, ultimately, by its anticipated exceptional sensitivity (10-21 J/K, at 2K). Such a device would be highly valuable in detecting minute quantities of mass for threat detection, studying fundamental phonon physics, and detecting energetic dissipation events at the attojoule level. To date, the most sensitive calorimeter demonstrated in the literature at 2K has been developed by the Roukes group at Caltech, where they achieved an addendum heat capacity of 10-15 J/K with a 1/1000 sensitivity to external stimuli. To obtain such a low value of heat capacity requires a very small thermal mass, and thus, one of the greatest challenges in this project is the fabrication of this device, which requires numerous precision nanofabrication techniques. Furthermore, the heat capacity measurement of this device, as performed from room temperature to cryogenic temperatures, is equally challenging, as the transient signals used to determine the platform's thermal time constant require careful attention to the mitigation of feedthrough capacitance and delicate amplifier offsets. In this report we describe in detail the fabrication process flow for developing the calorimeter, including the layout and device design for obtaining a single lumped RC thermal resistance and capacitance, so that the device can be used for quantitative measurements of nanoscale materials with a suitable thermal link. The measurement method and experimental setup are also given, where we explain the heater and thermometer calibration methods, the thermal resistance measurements, the transient measurements, and lastly the cryogenic setup with intermediate frequency cabling and the thermal sinking of those lines.
Experiments for measuring the heat transfer coefficients and visualization of dense granular flows in rectangular vertical channels are reported. The experiments are directed at the development of a moving packed-bed heat exchanger to transfer thermal energy from solar-heated particles to drive a supercritical carbon dioxide (sCO2) power cycle. Particle-wall heat transfer coefficients are found to agree with Nusselt number correlations for plug flow in a parallel plate configuration. The plate spacing and particle properties in the prototype design result in experimentally measured particle-wall heat transfer coefficients of 200 W/m2-K at intermediate temperature and are expected to be higher at elevated temperature due to improved packed bed thermal conductivity. The high-temperature (600°C) visualization experiments indicate that uniform particle flow distribution through the vertical channels of a shell-and-plate heat exchanger can be achieved through a mass flow cone particle feeder. Uniform drawdown was experienced for both 77° and 72° feeder angles over a range of particle mass flow rates between 0.05 and 0.175 kg/s controlled by a slide gate to modulate the outlet flow cross-sectional area.
A computational fluid dynamics model of a 50 MWe falling particle receiver has been developed to evaluate the ability of the receiver concept to scale to intermediate sized systems while maintaining high thermal efficiencies. A compatible heliostat field for the receiver was generated using NREL's SolarPILOT, and this field was used to calculate the irradiance on the receiver at seventeen different dates and times throughout the year. The thermal efficiency of the receiver was evaluated at these seventeen different samples using the CFD model and found to vary from 83.0 - 86.8%. An annualized thermal efficiency was calculated from the samples to be 85.7%. A table was also generated that summarized this study along with other similar CFD studies on falling particle receivers over a wide ranges of scales.
The packing and flow of aspherical frictional particles are studied using discrete element simulations. Particles are superballs with shape |x|s+|y|s+|z|s=1 that varies from sphere (s=2) to cube (s=), constructed with an overlapping-sphere model. Both packing fraction, φ, and coordination number, z, decrease monotonically with microscopic friction μ, for all shapes. However, this decrease is more dramatic for larger s due to a reduction in the fraction of face-face contacts with increasing friction. For flowing grains, the dynamic friction μ - the ratio of shear to normal stresses - depends on shape, microscopic friction, and inertial number I. For all shapes, μ grows from its quasistatic value μ0 as (μ-μ0)=dIα, with different universal behavior for frictional and frictionless shapes. For frictionless shapes the exponent α≈0.5 and prefactor d≈5μ0 while for frictional shapes α≈1 and d varies only slightly. The results highlight that the flow exponents are universal and are consistent for all the shapes simulated here.
Very large molecular dynamics simulations with open ends between two solid adherends have been performed treating tensile deformation of coarse-grained, highly crosslinked polymer networks modeling epoxy systems. The open boundary and the presence of corners dramatically alter the fracture behavior. In contrast to systems with periodic boundaries, the failure strain decreases with increasing system size until a critical size is reached. This decrease greatly reduces the difference in the crack initiation strains between simulation and experiment. In the open geometry, the sides of the polymer network contract inward forming wedge shaped corners. The stress and strain are concentrated in the corners where the shear component is present and large. The nonuniformity of the strain results in accumulation of bond breaking in the corners and crack initiation there. Moreover, the corner strain is system size dependent, which results in a system size dependence of the failure strain.
This report describes the set up, execution, and some initial results from a series of wave tank tests of a model-scale wave energy converter (WEC) completed in May 2018 at the Navy's Maneuvering and Sea Keeping (MASK) basin. The purpose of these tests was to investigate the implementation and performance of a series of closed-loop WEC power take-off (PTO) controllers, intended to increase energy absorption/generation.
Smartphones have shown promise as an enabling technology for portable and distributed point-of-care diagnostic tests. The CMOS camera sensor can be used for detecting optical signals, including fluorescence for applications such as isothermal nucleic acid amplification tests. However, such analysis is typically limited mostly to end point detection of single targets. Here we present a smartphone-based image analysis pipeline that utilizes the CIE xyY (chromaticity-luminance) color space to measure the luminance (in lieu of RGB intensities) of fluorescent signals arising from nucleic acid amplification targets, with a discrimination sensitivity (ratio between the positive to negative signals), which is an order of magnitude more than traditional RGB intensity based analysis. Furthermore, the chromaticity part of the analysis enables reliable multiplexed detection of different targets labeled with spectrally separated fluorophores. We apply this chromaticity-luminance formulation to simultaneously detect Zika and chikungunya viral RNA via end point RT-LAMP (Reverse transcription Loop-Mediated isothermal amplification). We also show real time LAMP detection of Neisseria gonorrhoeae samples down to a copy number of 3.5 copies per 10 μL of reaction volume in our smartphone-operated portable LAMP box. Our chromaticity-luminance analysis is readily adaptable to other types of multiplexed fluorescence measurements using a smartphone camera.
Scott, Ethan A.; Smith, Sean; Henry, Michael D.; Rost, Christina M.; Giri, Ashutosh; Gaskins, John T.; Fields, Shelby S.; Jaszewski, Samantha T.; Ihlefeld, Jon F.; Hopkins, Patrick E.
We report on the thermal resistances of thin films (20 nm) of hafnium zirconium oxide (Hf1-xZrxO2) with compositions ranging from 0 ≤ x ≤ 1. Measurements were made via time-domain thermoreflectance and analyzed to determine the effective thermal resistance of the films in addition to their associated thermal boundary resistances. We find effective thermal resistances ranging from 28.79 to 24.72 m2 K GW-1 for amorphous films, which decreased to 15.81 m2 K GW-1 upon crystallization. Furthermore, we analyze the heat capacity for two compositions, x = 0.5 and x = 0.7, of Hf1-xZrxO2 and find them to be 2.18 ± 0.56 and 2.64 ± 0.53 MJ m-3K-1, respectively.
Laminar natural gas flames are investigated at engine-relevant thermochemical conditions where the ignition delay time τ is short due to very high ambient temperatures and pressures. At these conditions, it is not possible to measure or calculate well-defined values for the laminar flame speed sl, laminar flame thickness δl, and laminar flame time scale due to the explosive thermochemical state. The corresponding reference values, sR, δR, and that account for the effects of autoignition, are numerically estimated to investigate the enhancement of flame propagation, and the competition with autoignition that arises under nominally autoignitive conditions (characterised here by the number τ/τR). Large values of τ/τR indicate that autoignition is unimportant, values near or below unity indicate that flame propagation is not possible, and intermediate values indicate that a combination of both flame propagation and autoignition may be important, depending upon factors such as device geometry, turbulence, stratification, et cetera. The reference quantities are presented for a wide range of temperatures, equivalence ratios, pressures, and hydrogen concentrations, which includes conditions relevant to stationary gas turbine reheat burners and boosted spark ignition engines. It is demonstrated that the transition from flame propagation to autoignition is only dependent on residence time, when the results are non-dimensionalised by the reference values. The temporal evolution of the reference values are also reported for a modelled boosted SI engine. It is shown that the nominally autoignitive conditions enhance flame propagation, which may be an ameliorating factor for the onset of engine knock. The calculations are performed using a recently-developed, detailed 177 species mechanism for C0–C3 chemistry that is derived from theoretical chemistry and is suitable for a wide range of thermochemical conditions as it is not tuned or optimised for a particular operating condition.
Ideal magnetohydrodynamics (MHD) has been a widely used theoretical model for studying fusion plasmas. However, as it is well known, MHD is not an entirely accurate physical model and, in some cases, can miss essential physics that is of interest. To remedy this, several improved MHD models have been proposed; these include Hall MHD and a recently developed extended-MHD model. For these models, it is important to understand the predicted plasma responses to infinitesimal perturbations; that is, their relevant wave dynamics. In this work, I derive the wave dispersion relations for ideal, Hall, and extended MHD models and compare them to those obtained using the two-fluid model for plasmas. It is shown that, for waves with frequencies below or close to the ion gyrofrequency, Hall MHD and extended MHD reproduce quite accurately the wave dispersion relations. However, as it is expected, at higher wave frequencies, all MHD models diverge from the results predicted using the two-fluid model.
We study connections between the alternating direction method of multipliers (ADMM), the classical method of multipliers (MM), and progressive hedging (PH). The connections are used to derive benchmark metrics and strategies to monitor and accelerate convergence and to help explain why ADMM and PH are capable of solving complex nonconvex NLPs. Specifically, we observe that ADMM is an inexact version of MM and approaches its performance when multiple coordination steps are performed. In addition, we use the observation that PH is a specialization of ADMM and borrow Lyapunov function and primal-dual feasibility metrics used in ADMM to explain why PH is capable of solving nonconvex NLPs. This analysis also highlights that specialized PH schemes can be derived to tackle a wider range of stochastic programs and even other problem classes. Our exposition is tutorial in nature and seeks to to motivate algorithmic improvements and new decomposition strategies
Reactivity-controlled compression ignition (RCCI) is a dual-fuel variant of low-temperature combustion that uses in-cylinder fuel stratification to control the rate of reactions occurring during combustion. Using fuels of varying reactivity (autoignition propensity), gradients of reactivity can be established within the charge, allowing for control over combustion phasing and duration for high efficiency while achieving low NOx and soot emissions. In practice, this is typically accomplished by premixing a low-reactivity fuel, such as gasoline, with early port or direct injection, and by direct injecting a high-reactivity fuel, such as diesel, at an intermediate timing before top dead center. Both the relative quantity and the timing of the injection(s) of high-reactivity fuel can be used to tailor the combustion process and thereby the efficiency and emissions under RCCI. While many combinations of high- and low-reactivity fuels have been successfully demonstrated to enable RCCI, there is a lack of fundamental understanding of what properties, chemical or physical, are most important or desirable for extending operation to both lower and higher loads and reducing emissions of unreacted fuel and CO. This is partly due to the fact that important variables such as temperature, equivalence ratio, and reactivity change simultaneously in both a local and a global sense with changes in the injection of the high-reactivity fuel. This study uses primary reference fuels iso-octane and n-heptane, which have similar physical properties but much different autoignition properties, to create both external and in-cylinder fuel blends that allow for the effects of reactivity stratification to be isolated and quantified. This study is part of a collaborative effort with researchers at Sandia National Laboratories who are investigating the same fuels and conditions of interest in an optical engine. This collaboration aims to improve our fundamental understanding of what fuel properties are required to further develop advanced combustion modes.
Fracture toughness of silicates is reduced in aqueous environments due to water-silica interactions at the crack tip. To investigate this effect, classical molecular dynamics simulations using the bond-order-based reactive force field (ReaxFF) were used to simulate silica fracture. The chemical and mechanical aspects were separated by simulating fracture in (a) a vacuum with dynamic loading, (b) an aqueous environment with dynamic loading, and (c) an aqueous environment with static subcritical mechanical loading to track silica dissolution. The addition of water to silica fracture reduced the silica fracture toughness by ~25%, a trend consistent with experimentally reported results. Analysis of Si─O bonds in the process zone and calculations of dissipation energy associated with fracture indicated that water relaxes the entire process zone and not just the surface. Additionally, the crack tip sharpens during fracture in water and an increased number of microscopic propagation events occur. This results in earlier fracture in systems with increasing mechanical loading in aqueous conditions, despite the lack of significant silica dissolution. Therefore, the threshold for Si─O bond breakage has been lowered in the presence of water and the reduction in fracture toughness is due to structural and energetic changes in the silica, rather than specific dissolution events.
Direct numerical simulations are performed to investigate the transient upstream flame propagation (flashback) through homogeneous and fuel-stratified hydrogen-air mixtures transported in fully developed turbulent channel flows. Results indicate that, for both cases, the flame maintains steady propagation against the bulk flow direction, and the global flame shape and the local flame characteristics are both affected by the occurrence of fuel stratification. Globally, the mean flame shape undergoes an abrupt change when the approaching reactants transition from an homogeneous to a stratified mixing configuration. A V-shaped flame surface, whose leading-edge is located in the near-wall region, characterizes the nonstratified, homogeneous mixture case, while a U-shaped flame surface, whose leading edge propagates upstream at the channel centerline, distinguishes the case with fuel stratification (fuel-lean in the near-wall region and fuel-rich away from the wall). The characteristic thickness, wrinkling, and displacement speed of the turbulent flame brush are subject to considerable changes across the channel due to the dependence of the turbulence and mixture properties on the distance from the channel walls. More specifically, the flame transitions from a moderately wrinkled, thin-flamelet combustion regime in the homogeneous mixture case to a strongly wrinkled flame brush more representative of a thickened-flame combustion regime in the near-wall region of the fuel-stratified case. The combustion regime may be related to the Karlovitz number, and it is shown that a nominal channel-flow Karlovitz number, Kainch, based on the wall-normal variation of canonical turbulence (tη=(ν/ϵ)1/2) and chemistry (tl=δl/Sl) timescales in fully developed channel flow, compares well with an effective Karlovitz number, Kaflch, extracted from the present DNS datasets using conditionally sampled values of tη and tl in the immediate vicinity of the flame (0.1
Knowledge of soot particle sizes is important for understanding soot formation and heat transfer in combustion environments. Soot primary particle sizes can be estimated by measuring the decay of time-resolved laser-induced incandescence (TiRe-LII) signals. Existing methods for making planar TiRe-LII measurements require either multiple cameras or time-gate sweeping with multiple laser pulses, making these techniques difficult to apply in turbulent or unsteady combustion environments. Here, we report a technique for planar soot particle sizing using a single high-sensitivity, ultra-high-speed 10 MHz camera with a 50 ns gate and no intensifier. With this method, we demonstrate measurements of background flame luminosity, prompt LII, and TiRe-LII decay signals for particle sizing in a single laser shot. The particle sizing technique is first validated in a laminar non-premixed ethylene flame. Then, the method is applied to measurements in a turbulent ethylene jet flame.
During the trials during November 2016 at the HERMES III facility, a number of sensors were fielded to measure the free fields and currents coupled to aerial and buried cables. Here, we report on the work done to compensate, correct, and analyze these signals. Average results are presented for selected sets of sensors and preliminary analyses are provided of the time and frequency domain signals. Electric fields were typically on the order of 10 kV/m, magnetic fields were approximately 10 AT, and currents were around 10 A. Several opportunities for improvement are identified including quantification of radiation effects on sensors, higher accuracy compensation techniques, increased sensitivity in differential sensor measurements, and exploration of the use of I-dots in conductivity calculations.
A suite of coupled computational models for simulating the radiation, plasma, and electromagnetic (EM) environment in the High-Energy Radiation Megavolt Electron Source (HERMES) courtyard has been developed. In principle, this provides a predictive forward-simulation capability based solely on measured upstream anode and cathode current waveforms in the Magnetically Insulated Transmission Line (MITL). First, 2D R-Z ElectroMagnetic Particle-in-Cell (EM-PIC) simulations model the MITL and diode to compute a history of all electrons incident on the converter. Next, radiation transport simulations use these electrons as a source to compute the time-dependent dose rate and volumetric electron production in the courtyard. Finally, the radiation transport output is used as sources for EM-PIC simulations of the courtyard to com- pute electromagnetic responses. This suite has been applied to the November 2016 trials, shots 10268-10313. Modeling and experiment differ in significant ways. This is just the first iteration of a long process to improve the agreement, as outlined in the summary.
Diesel engines remain a cost-effective, efficient, powerful propulsion source for many light- and medium-duty vehicle applications. Modest efficiency improvements in these engines can eliminate millions of tons of CO2 emissions per year, but these improvements will require improved understanding of how diesel combustion chamber geometry influences mixture preparation, combustion, and pollutant formation processes. The research focus for this performance period is to provide insight into spray-wall interactions in stepped-lip combustion chambers. These interactions are believed to promote the formation of recirculating flow structures that improve thermal efficiency and reduce soot emissions, but these benefits are only fully realized for late main injection timings. A detailed mechanistic understanding of these processes can lead to cleaner, more efficient combustion chamber designs. This project will provide scientific understanding needed to design, optimize, and calibrate the next generations of light- and medium-duty diesel engines that comply with increasingly stringent pollutant emission regulations while achieving thermal efficiencies approaching 50%.
This progress report describes work done in FY18 at Sandia National Laboratories (SNL) to assess the localized corrosion performance of container/cask materials used in the interim storage of spent nuclear fuel (SNF). The work focuses on stress corrosion cracking (SCC), the only mechanism by which a through-wall crack could potentially form in a canister outer wall over time intervals that are shorter than possible dry storage times. Work in FY18 continued several studies initiated in FY17 that are aimed at refining the understanding of the chemical and physical environment on canister surfaces, and evaluating the relationship between chemical and physical environment and the form and extent of corrosion that occurs. The SNL canister environment work focused on evaluating the stability of sea-salt deliquescent brines on the heated canister surface; an additional opportunity to analyze dusts sampled from an inservice spent nuclear fuel storage canister also arose. The SNL corrosion work focused predominantly on pitting corrosion, a necessary precursor for SCC, and process of pit-to-crack transition. SNL is collaborating with several university partners to investigate SCC crack growth experimentally, providing guidance for design and interpretation of experiments. The scope of these efforts targets near-marine Independent Spent Fuel Storage Installation environments which are generally considered to be most aggressive for pitting and SCC. Work to define the chemical and physical environment that could develop on storage canister surfaces in near-marine environments included experiments to evaluate the thermal stability of magnesium chloride brines, representative of the first brines to form when sea-salts deliquesce, with the specific goal of understanding and interpreting results of sea-salt and magnesium chloride corrosion experiments carried out under accelerated conditions. The experiments showed that magnesium chloride brines, and by extension, low RH sea-salt deliquescent brines, are not stable at elevated temperatures, losing chloride via degassing of HC1 and conversion to Mg-hydroxychlorides and carbonates. The experiments were carried out on an inert substrate to eliminate the effects of corrosion reactions, simulating brine stabilities in the absence of, or prior to, corrosion. Moreover, analysis of salts recovered from actively corroding metal samples shows that corrosion also supports or drives conversion of magnesium chloride or sea-salt brines to less deliquescent salts. This process has significant implications on corrosion, as the secondary phases are less deliquescent than magnesium chloride; the conversion reaction results in decreases in brine volume, and potentially results in brine dry-out. The deliquescence properties of these reaction products will be a topic of active research in FY19.
The Munson-Dawson (MD) constitutive model was originally developed in the 1980's to predict the thermomechanical behavior of rock salt. Since then, it has been used to simulate the evolution of the underground in nuclear waste repositories, mines, and storage caverns for gases and liquids. This report covers three enhancements to the MD model. (1) New transient and steady-state rate terms were added to capture salt's creep behavior at low equivalent stresses (below about 8 MPa). These new terms were calibrated against a series of triaxial compression creep experiments on salt from the Waste Isolation Pilot Plant. (2) The equivalent stress measure was changed from the Tresca stress to the Hosford stress. By varying a single exponent, the Hosford stress can reduce to the Tresca stress, the von Mises stress, or a range of behaviors in-between. This exponent was calibrated against true triaxial compression experiments on salt hollow cylinders. (3) The MD model's numerical implementation was overhauled, adding a line search algorithm to the implicit solution scheme. The new implementation was verified against analytical solutions, and benchmarked against a pre-existing implementation on a room closure simulation. The new implementation pre- dicted virtually identical room closure, yet sped up the simulation by 16x . (The source code of the new implementation is included in an appendix of this report.)
Sandia National Laboratories was recently awarded 3 new projects in Quantum Information Science (QIS) by the Department of Energy's Advanced Scientific Computing Research (ASCR) program and 2 new projects in quantum technologies both DOE's Basic Energy Sciences. Two of the ASCR projects are for work in quantum testbeds, while the third is in the area of quantum algorithms. A fourth QIS project was awarded in FY17, also in the area of quantum algorithms.
Sandia National Laboratories (SNL) flew its Facility for Advanced RF and Algorithm Development (FARAD) X-Band (9.6 GHz center frequency), fully-polarimetric synthetic aperture radar (PolSAR) in VideoSAR-mode to collect complex-valued SAR imagery before, during, and after the fifth and sixth Source Physics Experiment's (SPE-5 and SPE-6) underground explosion. The results from the fifth Source Physics Experiment (SPE-5) used single-polarimetric VideoSAR data while SPE-6 used single and fully-polarimetric VideoSAR data. We show that SAR can provide surface change products indicative of disturbances caused by the underground chemical explosions. These are surface coherence measures, Po1SAR change signatures, and differential interferometric SAR (InSAR) height change.
This three-year Laboratory Directed Research and Development (LDRD) project aimed at developing a developed prototype data collection system and analysis techniques to enable the measurement and analysis of user-driven dynamic workflows. Over 3 years, our team developed software, algorithms, and analysis technique to explore the feasibility of capturing and automatically associating eye tracking data with geospatial content, in a user-directed, dynamic visual search task. Although this was a small LDRD, we demonstrated the feasibility of automatically capturing, associating, and expressing gaze events in terms of geospatial image coordinates, even as the human "analyst" is given complete freedom to manipulate the stimulus image during a visual search task. This report describes the problem under examination, our approach, the techniques and software we developed, key achievements, ideas that did not work as we had hoped, and unsolved problems we hope to tackle in future projects.
This project furthers the science-base needed by industry stakeholder to co-evolve the next generations of highly efficient DISI engines and new gasoline-type fuels. Here, the research emphasis is on lean operation, which can provide high efficiency, using fuels that also support traditional non-dilute stoichiometric operation for peak load and power. Lean operation induces challenges with ignition stability, slow flame propagation and low combustion efficiency. Therefore, techniques that can overcome these challenges are studied. Specifically, fuel stratification is used to ensure ignition and completeness of combustion, but this technique has soot- and NOx- emissions challenges. For ultra-lean well-mixed operation, turbulent deflagration can be combined with controlled end-gas autoignition to render mixed-mode combustion for sufficiently fast heat release. However, such mixed-mode combustion requires appropriate autoignition reactivity, motivating fuel studies of autoignition under lean conditions.
Data analytics applied to nuclear power operations and nuclear safeguards is in a nascent state, yet some significant initial efforts are being undertaken by industry and academia. This report highlights our findings as to the current state-of-the-art of such efforts, in particular considering the Industrial Internet-of-Things aspect of this work, as well as an investigation into the utility of machine learning tools being developed for other industries. Blockchain applications were also studied. A consideration was undertaken into how to apply data analytics and machine learning to nuclear power and safeguards within the realm of Probabilistic Risk Assessments (PRAs), predictive maintenance & edge analytics, and proprietary data sharing.
This report provides an overview of technical issues and design features relevant to advanced reactors and reviews MELCOR's current readiness for modeling accidents in such reactor types. This report describes advanced reactor physics models currently available or under development, and gauges the level of effort required to develop new models and capabilities applicable to assessing advanced reactor safety issues. Finally, this report reviews the available database that can be used in verification and validation of new models. Four general advanced reactor types are considered in this report: 1) High Temperature Gas-Cooled Reactor (HTGR); 2) Sodium Fast Reactor (SFR); 3) Molten Salt Reactor (MSR); 4) Fluoride Salt-Cooled High Temperature Reactor (FHR)
This document details the milestone approach to define the true operating limitations (margins) of the Terry turbopump systems used in the nuclear industry for Milestone 5 (full-scale integral long-term low-pressure operations) efforts. The overall multinational-sponsored program creates the technical basis to: (1) reduce and defer additional utility costs, (2) simplify plant operations, and (3) provide a better understanding of the true margin which could reduce overall risk of operations.
In this study, the scaling of polarization and pyroelectric response across a thickness series (5–20 nm) of Hf0.58Zr0.42O2 films with TaN electrodes was characterized. Reduction in thickness from 20 nm to 5 nm resulted in a decreased remanent polarization from 17 to 2.8 μC cm-2. Accompanying the decreased remanent polarization was an increased absolute pyroelectric coefficient, from 30 to 58 μC m-2 K-1. The pyroelectric response of the 5 nm film was unstable and decreased logarithmically with time, while that of 10 nm and thicker films was stable over a time scale of >300 h at room temperature. Finally, the sign of the pyroelectric response was irreversible with differing polarity of poling bias for the 5 nm thick film, indicating that the enhanced pyroelectric response was of electret origins, whereas the pyroelectric response in thicker films was consistent with a crystallographic origin.