This report examines the temperature dependence of the capture rate of carriers by defects in gallium arsenide and compares two previously published theoretical treatments of this based on multi phonon emission (MPE). The objective is to reduce uncertainty in atomistic simulations of gain degradation in III-V HBTs from neutron irradiation. A major source of uncertainty in those simulations is poor knowledge of carrier capture rates, whose values can differ by several orders of magnitude between various defect types. Most of this variation is due to different dependence on temperature, which is closely related to the relaxation of the defect structure that occurs as a result of the change in charge state of the defect. The uncertainty in capture rate can therefore be greatly reduced by better knowledge of the defect relaxation.
Delayed fission gamma-rays play an important role in determining the time dependent ionizing dose for experiments in the central irradiation cavity of the Annular Core Research Reactor (ACRR). Delayed gamma-rays are produced from both fission product decay and from activation of materials in the core, such as cladding and support structures. Knowing both the delayed gamma-ray emission rate and the time-dependent gamma-ray energy spectrum is necessary in order to properly determine the dose contributions from delayed fission gamma-rays. This information is especially important when attempting to deconvolute the time-dependent neutron, prompt gamma-ray, and delayed gamma-ray contribution to the response of a diamond photo-conducting diode (PCD) or fission chamber in time frames of milliseconds to seconds following a reactor pulse. This work focused on investigating delayed gamma-ray characteristics produced from fission products from thermal, fast, and high energy fission of Th-232, U-233, U-235, U-238, and Pu-239. This work uses a modified version of CINDER2008, a transmutation code developed at Los Alamos National Laboratory, to model time and energy dependent photon characteristics due to fission. This modified code adds the capability to track photon-induced transmutations, photo-fission, and the subsequent radiation caused by fission products due to photo-fission. The data is compared against previous work done with SNL- modified CINDER2008 and experimental data and other published literature, including ENDF/B-VII.1. The ability to produce a high-fidelity (7,428 group) energy-dependent photon fluence at various times post-fission can improve the delayed photon characterization for radiation effects tests at research reactors, as well as other applications.
This paper discusses the results of a study to determine the impact of culture on engineering. The study took place during the 2015 Nonlinear Mechanics and Dynamics Summer Research Institute, a six-week research program sponsored by Sandia National Laboratories and the University of New Mexico consisting of 24 graduate students participating in seven different projects. Twenty-two of the participants and two of the mentors were interviewed to study the effects of cultural background on engineering processes and interactions. The results of this study indicate that cultural differences drive engineering practices.
This report documents the mockup specifications and manufacturing processes; the initial cutting of the mockup into three cylindrical pieces for testing and the measured strain changes that occurred during the cutting process; and the planned weld residual stress characterization activities and the status of those activities.
The thermal-mechanical properties of three potential underfill candidate materials for PBGA applications are characterized and reported. Two of the materials are a formulations developed at Sandia for underfill applications while the third is a commercial product that utilizes a snap-cure chemistry to drastically reduce cure time. Viscoelastic models were calibrated and fit using the property data collected for one of the Sandia formulated materials. Along with the thermal-mechanical analyses performed, a series of simple bi-material strip tests were conducted to comparatively analyze the relative effects of cure and thermal shrinkage amongst the materials under consideration. Finally, current knowledge gaps as well as questions arising from the present study are identified and a path forward presented.
Sandia National Laboratories has tested and evaluated an infrasound sensor, the 5113/GP manufactured by Hyperion. These infrasound sensors measure pressure output by a methodology developed by the University of Mississippi. The purpose of the infrasound sensor evaluation was to determine a measured sensitivity, transfer function, power, self-noise, dynamic range, and seismic sensitivity. These sensors are being evaluated prior to deployment by the U.S. Air Force.
Sandia National Laboratories has tested and evaluated two Guralp preamplifiers for use with a GS21 seismometer application. The two preamplifiers have a gain factor of 61.39. The purpose of the preamplifier evaluation was to determine a measured gain factor, transfer function, total harmonic distortion, self-noise, application passband, dynamic range, seismometer calibration pass-through, and to comment on any issues encountered during the evaluation. The test results included in this report were in response to static, tonal, and dynamic input signals. The Guralp GS21 preamplifiers are being evaluated for potential use in the International Monitoring System (IMS) of the Comprehensive Nuclear Test-Ban-Treaty Organization (CTBTO). Test methodologies used were based on IEEE Standards 1057 for Digitizing Waveform Recorders and 1241 for Analog to Digital Converters
This report details the work accomplished during my 2015 SULI summer internship at Sandia National Laboratories in Livermore, CA. During this internship, I worked on multiple tasks with the common goal of making uncertainty quantification (UQ) methods more accessible to the general scientific community. As part of my work, I created a comprehensive numerical integration example to incorporate into the user manual of a UQ software package. Further, I developed examples involving heat transfer through a window to incorporate into tutorial lectures that serve as an introduction to UQ methods.
Automated detections calculated by the progressive multi-channel correlation (PMCC) method (Cansi, 1995) and the adaptive F detector (AFD) (Arrowsmith et al., 2009) are compared to the signals identified by five independent analysts. Each detector was applied to a four-hour time sequence recorded by the Korean infrasound array CHNAR. This array was used because it is composed of both small (<100 m) and large (~1000 m) aperture element spacing. The four hour time sequence contained a number of easily identified signals under noise conditions that have average RMS amplitudes varied from 1.2 to 4.5 mPa (1 to 5 Hz), estimated with running five-minute window. The effectiveness of the detectors was estimated for the small aperture, large aperture, small aperture combined with the large aperture, and full array. The full and combined arrays performed the best for AFD under all noise conditions while the large aperture array had the poorest performance for both detectors. PMCC produced similar results as AFD under the lower noise conditions, but did not produce as dramatic an increase in detections using the full and combined arrays. Both automated detectors and the analysts produced a decrease in detections under the higher noise conditions. Comparing the detection probabilities with Estimated Receiver Operating Characteristic (EROC) curves we found that the smaller value of consistency for PMCC and the larger p-value for AFD had the highest detection probability. These parameters produced greater changes in detection probability than estimates of the false alarm rate. The detection probability was impacted the most by noise level, with low noise (average RMS amplitude of 1.7 mPa) having an average detection probability of ~40% and high noise (average RMS amplitude of 2.9 mPa) average detection probability of ~23%.
This report briefly summarizes three publications that resulted from a two-year LDRD. The three publications address a recently emerging reliability issue: namely, that low-energy protons (LEPs) can cause single-event effects (SEEs) in highly scaled microelectronics. These publications span from low to high technology readiness levels. In the first, novel experiments were used to prove that proton direct ionization is the dominant mechanism for LEP-induced SEEs. In the second, a simple method was developed to calculate expected on-orbit error rates for LEP effects. This simplification was enabled by creating (and characterizing) an accelerated space-like LEP environment in the laboratory. In the third publication, this new method was applied to many memory circuits from the 20-90 nm technology nodes to study the general importance of LEP effects, in terms of their contribution to the total on-orbit SEE rate.
Ducted fuel injection (DFI) is a technique for lowering emissions (primarily soot emissions) from high-efficiency compression-ignition (CI) engines, as well as other devices employing the direct injection of fuel into a combustion chamber. The DFI concept was inspired by the cleaner burn that is created by premixing fuel and air in the tube of a Bunsen burner, which was created to reduce soot production common in burners of the period as stated by Kohn [American Chemical Society, 1949].
Sandia is participating in the third phase of a United States (US)-German Joint Project that compares constitutive models and simulation procedures on the basis of model calculations of the thermomechanical behavior and healing of rock salt (Salzer et al. 2015). The first goal of the project is to evaluate the ability of numerical modeling tools to correctly describe the relevant deformation phenomena in rock salt under various influences. Among the numerical modeling tools required to address this are constitutive models that are used in computer simulations for the description of the thermal, mechanical, and hydraulic behavior of the host rock under various influences and for the long-term prediction of this behavior. Achieving this goal will lead to increased confidence in the results of numerical simulations related to the secure disposal of radioactive wastes in rock salt. Results of the Joint Project may ultimately be used to make various assertions regarding stability analysis of an underground repository in salt during the operating phase as well as long-term integrity of the geological barrier in the post-operating phase A primary evaluation of constitutive model capabilities comes by way of predicting large-scale field tests. The Joint Project partners decided to model Waste Isolation Pilot Plant (WIPP) Rooms B & D which are full-scale rooms having the same dimensions. Room D deformed under natural, ambient conditions while Room B was thermally driven by an array of waste-simulating heaters (Munson et al. 1988; 1990). Existing laboratory test data for WIPP salt were carefully scrutinized and the partners decided that additional testing would be needed to help evaluate advanced features of the constitutive models. The German partners performed over 140 laboratory tests on WIPP salt at no charge to the US Department of Energy (DOE).
Sandia journal manuscript; Not yet accepted for publication
Zavadil, Kevin R.; Sa, Niya; Proffit, Danielle L.; Lipson, Albert L.; Liu, Miao; Gautam, Gopalakrishnan S.; Hahn, Nathan T.; Feng, Zhenxing; Fister, Timothy T.; Ren, Yang; Sun, Cheng-Jun; Vaughey, John T.; Liao, Chen; Fenter, Paul A.; Ceder, Gerbrand; Burrell, Anthony K.
A major roadblock for magnesium ion battery development is the availability of an electrolyte that can deposit Mg reversibly and at the same time is compatible with a high voltage cathode. We report a prospective full magnesium cell utilizing a simple, non-aqueous electrolyte composed of high concentration magnesium bis(trifluoromethane sulfonyl)imide in diglyme, which is compatible with a high voltage vanadium pentoxide (V2O5) cathode and a Mg metal anode. For this system, plating and stripping of Mg metal can be achieved with magnesium bis(trifluoromethane sulfonyl)imide in diglyme electrolyte over a wide concentration range, however, reversible insertion of Mg into V2O5 cathode can only be attained at high electrolyte concentrations. Reversible intercalation of Mg into V2O5 is characterized and confirmed by X-ray diffraction, X-ray absorption near edge spectroscopy and energy dispersive spectroscopy.
In this report we present the development of a packed particle bed recirculator and heat exchanger. The device is intended to create countercurrent flows of packed particle beds and exchange heat between the flows. The project focused on the design, fabrication, demonstration, and modifications of a simple prototype, in order to attain high levels of heat exchange between particle flows while maintaining an effective particle conveying rate in a scalable package. Despite heat losses in a package not optimized for heat retention, 50% heat recovery was achieved, at a particle conveying efficiency of 40%.
HyRAM is a prototype software toolkit that integrates data and methods relevant to assessing the safety of hydrogen fueling and storage infrastructure. The HyRAM toolkit integrates deterministic and probabilistic models for quantifying accident scenarios, predicting physical effects, and characterizing the impact of hydrogen hazards, including thermal effects from jet fires and thermal pressure effects from deflagration.
This report presents computational analyses that simulate the structural response of caverns at the Strategic Petroleum Reserve (SPR) West Hackberry site. The cavern field comprises 22 caverns. Five caverns (6, 7, 8, 9, 11) were acquired from industry and have unusual shapes and a history dating back to 1946. The other 17 caverns (101-117) were leached according to SPR standards in the mid-1980s and have tall cylindrical shapes. The history of the caverns and their shapes are simulated in a three-dimensional geomechanics model of the site that predicts deformations, strains, and stresses. Future leaching scenarios corresponding to oil drawdowns using fresh water are also simulated by increasing the volume of the caverns. Cavern pressures are varied in the model to capture operational practices in the field. The results of the finite element model are interpreted to provide information on the current and future status of subsidence, well integrity, and cavern stability. The most significant results in this report are relevant to Cavern 6. The cavern is shaped like a bowl with a large ceiling span and is in close proximity to Cavern 9. The analyses predict tensile stresses at the edge of the ceiling during repressurization of Cavern 6 following workover conditions. During a workover the cavern is at low pressure to service a well. The wellhead pressures are atmospheric. When the workover is complete, the cavern is repressurized. The resulting elastic stresses are sufficient to cause tension around the edge of the large ceiling span. With time, these stresses relax to a compressive state because of salt creep. However, the potential for salt fracture and propagation exists, particularly towards Cavern 9. With only 200 feet of salt between the caverns, the operational consequences must be examined if the two caverns become connected. A critical time may be during a workover of Cavern 9 in part because of the operational vulnerabilities, but also because dilatant damage is predicted under the ledge that forms the lower lobe in the cavern. The remaining caverns have no significant issues regarding cavern stability and may be safely enlarged during subsequent oil drawdowns. Predicted well strains and subsidence are significant and consequently future remedial actions may be necessary. These predicted well strains certainly suggest appropriate monitoring through a well-logging program. Subsidence is currently being monitored.
Middleton, Bobby D.; Boland, Thomas R.; Schlafli, William E.; Landrey, Bruce
This is the initial milestone report of the Small Modular Reactor (SMR) Suitability study by Sandia National Laboratories and the Scitor Team (Scitor Corporation and Landrey & Company). This study reflects the intent of the memorandum of understanding between the Department of Energy (DOE) and the Department of Defense (DOD) to enhance national energy security and demonstrate leadership in transitioning to a low carbon economy. This report summarizes existing guidance and studies relating to SMRs and includes an update on light water reactor SMR technology. A key product of this phase of the study is identification of Schriever Air Force Base, Colorado and Clear Air Force Station, Alaska for detailed use case SMR suitability analyses. The final report in December 2015 will assess the feasibility of SMRs for energy security and clean energy for Air Force Space Command (AFSPC) installations.
This paper describes and demonstrates two methods of providing a priori information to the surface-based time-lapse three-dimensional electrical resistivity tomography (ERT) problem for monitoring stage-driven or tide-driven surface water intrusion into aquifers. First, a mesh boundary is implemented that conforms to the known location of the water table through time, thereby enabling the inversion to place a sharp bulk conductivity contrast at that boundary without penalty. Second, a nonlinear inequality constraint is used to allow only positive or negative transient changes in EC to occur within the saturated zone, dependent on the relative contrast in fluid electrical conductivity between surface water and groundwater. A 3-D field experiment demonstrates that time-lapse imaging results using traditional smoothness constraints are unable to delineate river water intrusion. The water table and inequality constraints provide the inversion with the additional information necessary to resolve the spatial extent of river water intrusion through time.
As an analogue of the mineral pollucite (CsAlSi2O6), CsTiSi2O6.5 is a potential host phase for radioactive Cs. However, as 137Cs and 135Cs transmute to 137Ba and 135Ba, respectively, through the beta decay, it is essential to study the structure and stability of this phase upon Cs → Ba substitution. In this work, two series of Ba/Ti-substituted samples, CsxBa(1-x)/2TiSi2O6.5 and CsxBa1-xTiSi2O7-0.5x, (x = 0.9 and 0.7), were synthesized by higherature crystallization from their respective precursors. Synchrotron X-ray diffraction and Rietveld analysis reveal that while CsxBa(1-x)/2TiSi2O6.5 samples are phase-pure, CsxBa1-xTiSi2O7-0.5x samples contain Cs3x/(2+x)Ba(1-x)/(2+x)TiSi2O6.5 pollucites (i.e., also two-Cs-to-one-Ba substitution) and a secondary phase, fresnoite (Ba2TiSi2O8). Thus, the CsxBa1-xTiSi2O7-0.5x series is energetically less favorable than CsxBa(1-x)/2TiSi2O6.5. To study the stability systematics of CsxBa(1-x)/2TiSi2O6.5 pollucites, higherature calorimetric experiments were performed at 973 K with or without the lead borate solvent. Enthalpies of formation from the constituent oxides (and elements) have thus been derived. The results show that with increasing Ba/(Cs + Ba) ratio, the thermodynamic stability of these phases decreases with respect to their component oxides. Hence, from the energetic viewpoint, continued Cs → Ba transmutation tends to destabilize the parent silicotitanate pollucite structure. However, the Ba-substituted pollucite co-forms with fresnoite (which incorporates the excess Ba), thereby providing viable ceramic waste forms for all the Ba decay products.
The one-dimensional turbulence (ODT) model is applied to a reactant-to-product counterflow configuration and results are compared with DNS data. The model employed herein solves conservation equations for momentum, energy, and species on a one dimensional (1D) domain corresponding to the line spanning the domain between nozzle orifice centers. The effects of turbulent mixing are modeled via a stochastic process, while the Kolmogorov and reactive length and time scales are explicitly resolved and a detailed chemical kinetic mechanism is used. Comparisons between model and DNS results for spatial mean and root-mean-square (RMS) velocity, temperature, and major and minor species profiles are shown. The ODT approach shows qualitatively and quantitatively reasonable agreement with the DNS data. Scatter plots and statistics conditioned on temperature are also compared for heat release rate and all species. ODT is able to capture the range of results depicted by DNS. However, conditional statistics show signs of underignition.
Single event effects (SEE) are a reliability concern for modern microelectronics. Bit corruptions can be caused by single event upsets (SEUs) in the storage cells or by sampling single event transients (SETs) from a logic path. An accurate prediction of soft error susceptibility from SETs requires good models to convert collected charge into compact descriptions of the current injection process. This paper describes a simple, yet effective, method to model the current waveform resulting from a charge collection event for SET circuit simulations. The model uses two double-exponential current sources in parallel, and the results illustrate why a conventional model based on one double-exponential source can be incomplete. A small set of logic cells with varying input conditions, drive strength, and output loading are simulated to extract the parameters for the dual double-exponential current sources. The parameters are based upon both the node capacitance and the restoring current (i.e., drive strength) of the logic cell.
Based on inventory reductions and the use of alternate storage facilities, the Sandia National Laboratories (SNL) downgraded 4 SNL Hazard Category 3 (HC-3) nuclear facilities to less-than-HC-3 radiological facilities. SNL’s Waste Management and Pollution Prevention Department (WMPPD) managed the HC-3 nuclear facilities and implemented the downgrade. This paper will examine the downgrade process,
A comparison study between Y + 36°and 0°X-cut lithium niobate (LiNbO3) was performed to evaluate the influence of crystal cut on the acoustic propagation to realize a piezoelectric high-voltage sensor. The acoustic time-of-flight for each crystal cut was measured when applying direct current (DC), alternating current (AC), and pulsed voltages. Results show that the voltage-induced shift in the acoustic wave propagation time scaled quadratically with voltage for DC and AC voltages applied to X-cut crystals. For the Y + 36°crystal, the voltage-induced shift scales linearly with DC voltages and quadratically with AC voltages. When applying 5 μs voltage pulses to both crystals, the voltage-induced shift scaled linearly with voltage. For the Y + 36°cut, the voltage-induced shift from applying DC voltages ranged from 10 to 54 ps and 35 to 778 ps for AC voltages at 640 V over the frequency range of 100 Hz-100 kHz. Using the same conditions as the Y + 36°cut, the 0°X-cut crystal sensed a shift of 10-273 ps for DC voltages and 189-813 ps for AC voltage application. For 5 μs voltage pulses, the 0°X-cut crystal sensed a voltage induced shift of 0.250-2 ns and the Y + 36°-cut crystal sensed a time shift of 0.115-1.6 ns. This suggests a frequency sensitive response to voltage where the influence of the crystal cut was not a significant contributor under DC, AC, or pulsed voltage conditions. The measured DC data were compared to a 1-D impedance matrix model where the predicted incremental length changed as a function of voltage. When the voltage source error was eliminated through physical modeling from the uncertainty budget, the combined uncertainty of the sensor (within a 95% confidence interval) decreased to 0.0033% using a Y + 36°-cut crystal and 0.0032% using an X-cut crystal for all the voltage conditions used in this experiment.
Detecting the presence of radioactive sources, preventing the illicit use of radiological materials, supporting arms control treaties, responding to accidental radiation releases, and disposing of radioactive sources safely and securely are common concerns in the Middle East. The Radiation Measurements Cross Calibration (RMCC) project aims to improve radiation measurement capabilities across the region and establish common standards. The RMCC project has been an ongoing initiative for the last twelve years. Its goal is to build core competencies in radioanalysis in the Middle East by facilitating the exchange of expertise and fostering dialogue to improve methods and strengthen a growing network. This year the Middle East Scientific Institute for Security (MESIS) in Amman, Jordan assumed leadership of the RMCC.
This report describes an active radiation test of 28 optocouplers (19 different devices) conducted at the Sandia National Laboratories (SNL) Annular Core Research Reactor (ACRR). The optocouplers consisted of commercially available components in one of three different package configurations: (1) commercially available as a single, sealed component, (2) commercially available as two sealed components that were aligned with external fixturing, and (3) commercially available as die that were packaged into a single, sealed component.
MELCOR is a fully integrated, engineering-level computer code that models the progression of severe accidents in light-water reactor nuclear power plants. MELCOR is being developed at Sandia National Laboratories (SNL) for the U.S. Nuclear Regulatory Commission (NRC) as a second-generation plant risk assessment tool and the successor to the Source Term Code package. A broad spectrum of severe accident phenomena in both boiling and pressurized water reactors is treated in MELCOR in a unified framework. These include thermal-hydraulic response in the reactor coolant system (RCS), reactor cavity, containment, and confinement buildings; core heatup, degradation, and relocation; core-concrete attack; hydrogen production, transport, and combustion; and fission product release and transport behavior. Current uses of MELCOR include estimation of severe accident source terms and their sensitivities and uncertainties in a variety of applications. This publication of the MELCOR computer code manuals corresponds to MELCOR 2.0, released to users in September 2008. Volume 1 contains a primer that describes MELCOR's phenomenological scope, organization (by package), and documentation. The remainder of Volume 1 contains the MELCOR User's Guides, which provide the input instructions and guidelines for each package. Volume 2 contains the MELCOR Reference Manuals, which describe the phenomenological models that have been implemented in each package. Volume 3, MELCOR Assessment Problems, presents a portfolio of test and sample problems consisting of both analyses of experiments and of full plant problems. These analyses will be repeated with future releases of MELCOR in order to provide a metric on code predictions as new versions are released.
Measuring and controlling the power and energy consumption of high performance computing systems by various components in the software stack is an active research area [13, 3, 5, 10, 4, 21, 19, 16, 7, 17, 20, 18, 11, 1, 6, 14, 12]. Implementations in lower level software layers are beginning to emerge in some production systems, which is very welcome. To be most effective, a portable interface to measurement and control features would significantly facilitate participation by all levels of the software stack. We present a proposal for a standard power Application Programming Interface (API) that endeavors to cover the entire software space, from generic hardware interfaces to the input from the computer facility manager.
In developing stainless-steel (SS) and copper wire-array X-ray sources on the Z machine, we consider the optimization of K-shell yield as a function of load height. Theory, numerical modeling, and experimental data suggest that an optimum exists corresponding to a tradeoff between the increase in radiating mass and the decrease in coupled current with increasing pinch height. A typical load height of 20 mm used on many previous Z wire-array X-ray sources is found to be near optimal for K-shell yield production in SS and copper implosions. Electrical data, pinhole imaging, and spectroscopy are used to study plasma conditions in wire-array z pinches corresponding to the variation in K-shell power and yield per unit length as the pinch height is changed from 12 to 24 mm.
A compact, high-selectivity, and wide stopband lowpass filter is highly demanded in wireless communication systems to suppress adjacent harmonics and unwanted signals. In this letter, a new miniaturized lowpass filter with elliptic-function frequency response is introduced. The filter is fabricated in multilayer low temperature cofired ceramics. The size of the miniaturized filter is 5.5 × 3.9 × 1.72 mm3. The measured insertion loss of the filter is better than 0.37 dB from DC to 1.28 GHz and the measured stopband of the filter is great than 22 dB from 2.3 to 7.5 GHz.
A small-scale, bi-propellant, liquid fueled rocket engine and supporting test infrastructure were designed and constructed at the Energetic Materials Research and Testing Center (EMRTC). This facility was used to evaluate liquid nitrous oxide and ethanol as potential rocket propellants. Thrust and pressure measurements along with high-speed digital imaging of the rocket exhaust plume were made. This experimental data was used for validation of a computational model developed of the rocket engine tested. The developed computational model was utilized to analyze rocket engine performance across a range of operating pressures, fuel-oxidizer mixture ratios, and outlet nozzle configurations. A comparative study of the modeling of a liquid rocket engine was performed using NASA CEA and Cantera, an opensource equilibrium code capable of being interfaced with MATLAB. One goal of this modeling was to demonstrate the ability of Cantera to accurately model the basic chemical equilibrium, thermodynamics, and transport properties for varied fuel and oxidizer operating conditions. Once validated for basic equilibrium, an expanded MATLAB code, referencing Cantera, was advanced beyond CEAs capabilities to predict rocket engine performance as a function of supplied propellant flow rate and rocket engine nozzle dimensions. Cantera was found to comparable favorably to CEA for making equilibrium calculations, supporting its use as an alternative to CEA. The developed rocket engine performs as predicted, demonstrating the developedMATLAB rocket engine model was successful in predicting real world rocket engine performance. Finally, nitrous oxide and ethanol were shown to perform well as rocket propellants, with specific impulses experimentally recorded in the range of 250 to 260 seconds.
Reynolds Averaged Navier Stokes (RANS) models are widely used in industry to predict fluid flows, despite their acknowledged deficiencies. Not only do RANS models often produce inaccurate flow predictions, but there are very limited diagnostics available to assess RANS accuracy for a given flow configuration. If experimental or higher fidelity simulation results are not available for RANS validation, there is no reliable method to evaluate RANS accuracy. This paper explores the potential of utilizing machine learning algorithms to identify regions of high RANS uncertainty. Three different machine learning algorithms were evaluated: support vector machines, Adaboost decision trees, and random forests. The algorithms were trained on a database of canonical flow configurations for which validated direct numerical simulation or large eddy simulation results were available, and were used to classify RANS results on a point-by-point basis as having either high or low uncertainty, based on the breakdown of specific RANS modeling assumptions. Classifiers were developed for three different basic RANS eddy viscosity model assumptions: the isotropy of the eddy viscosity, the linearity of the Boussinesq hypothesis, and the non-negativity of the eddy viscosity. It is shown that these classifiers are able to generalize to flows substantially different from those on which they were trained. Feature selection techniques, model evaluation, and extrapolation detection are discussed in the context of turbulence modeling applications.
Kolsky compression bar experiments were conducted to characterize the shock mitigation response of a polymethylene diisocyanate (PMDI) based rigid polyurethane foam, abbreviated as PMDI foam in this study. The Kolsky bar experimental data was analyzed in the frequency domain with respect to impact energy dissipation and acceleration attenuation to perform a shock mitigation assessment on the foam material. The PMDI foam material exhibits excellent performance in both energy dissipation and accele-ration attenuation, particularly for the impact frequency content over 1.5 kHz. This frequency (1.5 kHz) was observed to be independent of specimen thickness and impact speed, which may re-present the characteristic shock mitigation frequency of the PMDI foam material under investigation. The shock mitigation characteristics of the PMDI foam material were insignificantly influenced by the specimen thickness. However, impact speed did have some effect.
We recently reported two methods of inducing vigorous fluid vorticity in magnetic particle suspensions. The first method employs symmetry-breaking rational fields. These fields are comprised of two orthogonal ac components whose frequencies form a rational number and an orthogonal dc field that breaks the symmetry of the biaxial ac field to create the parity required to induce deterministic vorticity. The second method is based on rational triads, which are fields comprised of three orthogonal ac components whose frequency ratios are rational (e.g., 1 : 2 : 3). For each method a symmetry theory has been developed that enables the prediction of the direction and sign of vorticity as functions of the field frequencies and phases. However, this theory has its limitations. It only applies to those particular phase angles that give rise to fields whose Lissajous plots, or principal 2-d projections thereof, have a high degree of symmetry. Nor can symmetry theory provide a measure of the magnitude of the torque density induced by the field. In this paper a functional of the multiaxial magnetic field is proposed that not only is consistent with all of the predictions of the symmetry theories, but also quantifies the torque density. This functional can be applied to fields whose Lissajous plots lack symmetry and can thus be used to predict a variety of effects and trends that cannot be predicted from the symmetry theories. These trends include the dependence of the magnitude of the torque density on the various frequency ratios, the unexpected reversal of flow with increasing dc field amplitude for certain symmetry-breaking fields, and the existence of off-axis vorticity for rational triads, such as 1 : 3 : 5, that do not have the symmetry required to analyze by symmetry theory. Experimental data are given that show the degree to which this functional is successful in predicting observed trends.
Ammonia-based molecular beam epitaxy (NH3-MBE) was used to grow catalyst-assisted GaN nanowires on (11¯02) r-plane sapphire substrates. Dislocation free [112¯0] oriented nanowires are formed with pentagon shape cross-section, instead of the usual triangular shape facet configuration. Specifically, the cross-section is the result of the additional two nonpolar {101¯0} side facets, which appear due to a decrease in relative growth rate of the {101¯0} facets to the {101¯1} and {101¯1} facets under the growth regime in NH3-MBE. Compared to GaN nanowires grown by Ni-catalyzed metal-organic chemical vapor deposition, the NH3-MBE grown GaN nanowires show more than an order of magnitude increase in band-edge to yellow luminescence intensity ratio, as measured by cathodoluminescence, indicating improved microstructural and optical properties.
Two large size Glass Composite Material (GCM) waste forms containing AgI-MOR were fabricated. One contained methyl iodide-loaded AgI-MOR that was received from Idaho National Laboratory (INL, Test 5, Beds 1 – 3) and the other contained iodine vapor loaded AgIMOR that was received from Oak Ridge National Laboratory (ORNL, SHB 2/9/15 ). The composition for each GCM was 20 wt% AgI-MOR and 80 wt% Ferro EG2922 low sintering temperature glass along with enough added silver flake to prevent any I2 loss during the firing process. The silver flake amounts were 1.2 wt% for the GCM with the INL AgI-MOR and 3 wt% for the GCM contained the ORNL AgI-MOR. The GCMs, nominally 100 g, were first uniaxially pressed to 6.35 cm (2.5 inch) diameter disks then cold isostatically pressed, before firing in air to 550°C for 1hr. They were cooled slowly (1°C/min) from the firing temperature to avoid any cracking due to temperature gradients. The final GCMs were ~5 cm in diameter (~2 inches) and non-porous with densities of ~4.2 g/cm³. X-ray diffraction indicated that they consisted of the amorphous glass phase with small amounts of mordenite and AgI. Furthermore, the presence of the AgI was confirmed by X-ray fluorescence. Methodology for the scaled up production of GCMs to 6 inch diameter or larger is also presented.
The utility of indentation testing for characterizing a wide range of mechanical properties of brittle materials is highlighted in light of recent articles questioning its validity, specifically in relation to the measurement of toughness. Contrary to assertion by some critics, indentation fracture theory is fundamentally founded in Griffith–Irwin fracture mechanics, based on model crack systems evolving within inhomogeneous but well-documented elastic and elastic–plastic contact stress fields. Notwithstanding some numerical uncertainty in associated stress intensity factor relations, the technique remains an unrivalled quick, convenient and economical means for comparative, site-specific toughness evaluation. Most importantly, indentation patterns are unique fingerprints of mechanical behavior and thereby afford a powerful functional tool for exploring the richness of material diversity. At the same time, it is cautioned that unconditional usage without due attention to the conformation of the indentation patterns can lead to overstated toughness values. Limitations of an alternative, more engineering approach to fracture evaluation, that of propagating a precrack through a “standard” machined specimen, are also outlined. Thus misconceptions in the critical literature concerning the fundamental nature of crack equilibrium and stability within contact and other inhomogeneous stress fields are discussed.
The dissociation constants of oxalic acid (Ox), and the stability constants of Am3+, Cm3+ and Eu3+ with Ox2– have been determined at 25 °C, over a range of concentration varying from 0.1 to 6.60 m NaClO4 using potentiometric titration and extraction techniques, respectively. The experimental data support the formation of complexes, M(Ox)n3 – 2n, where (M = Am3+, Cm3+ and Eu3+ and n = 1 and 2). The dissociation constant and the stability constant values measured as a function of NaClO4 concentration were used to estimate the Pitzer parameters for the respective interactions of Am3+, Cm3+ and Eu3+ with Ox. Furthermore, the stability constants data of Am3+ –Ox measured in NaClO4 and in NaCl solutions from the literature were simultaneously fitted in order to refine the existing actinide–oxalate complexation model that can be used universally in the safety assessment of radioactive waste disposal. The thermodynamic stability constant: log β0101 = 6.30 ± 0.06 and log β0102 = 10.84 ± 0.06 for Am3+ was obtained by simultaneously fitting data in NaCl and NaClO4 media. Additionally, log β0101 = 6.72 ± 0.08 and log β0102 = 11.05 ± 0.09 for the Cm3+ and log β0101 = 6.67 ± 0.08 and log β0102 = 11.15 ± 0.09 for the Eu3+ were calculated by extrapolation of data to zero ionic strength in NaClO4 medium only. For all stability constants, the Pitzer model gives an excellent representation of the data using interaction parameters β(0), β(1), and CΦ determined in this work. The thermodynamic model developed in this work will be useful in accurately modeling the potential solubility of trivalent actinides and early lanthanides to ionic strength of 6.60 m in low temperature environments in the presence of Ox. Furthermore, the work is also applicable to the accurate modeling transport of rare earth elements in various environments under the surface conditions.
In this study, due to a lack of prototypical experimental data, little is known about the off-normal behavior of recently proposed divertor jet cooling concepts. This article describes a computational fluid dynamics (CFD) study on two jet array designs to investigate their susceptibility to parallel flow instabilities induced by non-uniform heating and large increases in the helium outlet temperature. The study compared a single 25-jet helium-cooled modular divertor (HEMJ) thimble and a micro-jet array with 116 jets. Both have pure tungsten armor and a total mass flow rate of 10 g/s at a 600 °C inlet temperature. We investigated flow perturbations caused by a 30 MW/m2 off-normal heat flux applied over a 25 mm2 area in addition to the nominal 5 MW/m2 applied over a 75 mm2 portion of the face. The micro-jet array exhibited lower temperatures and a more uniform surface temperature distribution than the HEMJ thimble. We also investigated the response of a manifolded nine-finger HEMJ assembly using the nominal heat flux and a 274 mm2 heated area. For the 30 MW/m2 case, the micro-jet array absorbed 750 W in the helium with a maximum armor surface temperature of 1280 °C and a fluid/solid interface temperature of 801 °C. The HEMJ absorbed 750 W with a maximum armor surface temperature of 1411 °C and a fluid/solid interface temperature of 844 °C. For comparison, both the single HEMJ finger and the micro-jet array used 5-mm-thick tungsten armor. The ratio of maximum to average temperature and variations in the local heat transfer coefficient were lower for the micro-jet array compared to the HEMJ device. Although high heat flux testing is required to validate the results obtained in these simulations, the results provide important guidance in jet design and manifolding to increase heat removal while providing more even temperature distribution and minimizing non-uniformity in the gas flow and thermal stresses at the armor joint.
The performance of a large-scale, production-quality science and engineering application (‘app’) is often dominated by a small subset of the code. Even within that subset, computational and data access patterns are often repeated, so that an even smaller portion can represent the performance-impacting features. If application developers, parallel computing experts, and computer architects can together identify this representative subset and then develop a small mini-application (‘miniapp’) that can capture these primary performance characteristics, then this miniapp can be used to both improve the performance of the app as well as provide a tool for co-design for the high-performance computing community. However, a critical question is whether a miniapp can effectively capture key performance behavior of an app. This study provides a comparison of an implicit finite element semiconductor device modeling app on unstructured meshes with an implicit finite element miniapp on unstructured meshes. The goal is to assess whether the miniapp is predictive of the performance of the app. Finally, single compute node performance will be compared, as well as scaling up to 16,000 cores. Results indicate that the miniapp can be reasonably predictive of the performance characteristics of the app for a single iteration of the solver on a single compute node.
In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at clay-water interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water and ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. A comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but 1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. The presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.
A laser Rayleigh scattering (LRS) temperature diagnostic was developed over 8 weeks with the goal of studying oxy-combustion of pulverized coal char in high temperature reaction environments with high concentrations of carbon dioxide. Algorithms were developed to analyze data collected from the optical diagnostic system and convert the information to temperature measurements. When completed, the diagnostic will allow for the kinetic gasification rates of the oxy-combustion reaction to be obtained, which was previously not possible since the high concentrations of high temperature CO2 consumed thermocouples that were used to measure flame temperatures inside the flow reactor where the combustion and gasification reactions occur. These kinetic rates are important for studying oxy-combustion processes suitable for application as sustainable energy solutions.
Johns, Tyne R.; Goeke, Ronald S.; Ashbacher, Valerie; Thune, Peter C.; Niemantsverdriet, J.W.; Kiefer, Boris; Kim, Chang H.; Balogh, Michael P.; Datye, Abhaya K.
Sintering of nanoparticles is an important contributor to loss of activity in heterogeneous catalysts, such as those used for controlling harmful emissions from automobiles. But mechanistic details, such as the rates of atom emission or the nature of the mobile species, remain poorly understood. Herein we report a novel approach that allows direct measurement of atom emission from nanoparticles. We use model catalyst samples and a novel reactor that allows the same region of the sample to be observed after short-term heat treatments (seconds) under conditions relevant to diesel oxidation catalysts (DOCs). Monometallic Pd is very stable and does not sinter when heated in air (T ≤ 800°C). Pt sinters readily in air, and at high temperatures (≥800°C) mobile Pt species emitted to the vapor phase cause the formation of large, faceted particles. In Pt-Pd nanoparticles, Pd slows the rate of emission of atoms to the vapor phase due to the formation of an alloy. However, the role of Pd in Pt DOCs in air is quite complex: at low temperatures, Pt enhances the rate of Pd sintering (which otherwise would be stable as an oxide), while at higher temperature Pd helps to slow the rate of Pt sintering. DFT calculations show that the barrier for atom emission to the vapor phase is much greater than the barrier for emitting atoms to the support. Hence, vapor-phase transport becomes significant only at high temperatures while diffusion of adatoms on the support dominates at lower temperatures.
This paper describes major improvements to the computational infrastructure of the CTF subchannel code so that full-core, pincell-resolved (i.e., one computational subchannel per real bundle flow channel) simulations can now be performed in much shorter run-times, either in stand-alone mode or as part of coupled-code multi-physics calculations. These improvements support the goals of the Department Of Energy Consortium for Advanced Simulation of Light Water Reactors (CASL) Energy Innovation Hub to develop high fidelity multi-physics simulation tools for nuclear energy design and analysis. A set of serial code optimizations - including fixing computational inefficiencies, optimizing the numerical approach, and making smarter data storage choices - are first described and shown to reduce both execution time and memory usage by about a factor of ten. Next, a "single program multiple data" parallelization strategy targeting distributed memory "multiple instruction multiple data" platforms utilizing domain decomposition is presented. In this approach, data communication between processors is accomplished by inserting standard Message-Passing Interface (MPI) calls at strategic points in the code. The domain decomposition approach implemented assigns one MPI process to each fuel assembly, with each domain being represented by its own CTF input file. The creation of CTF input files, both for serial and parallel runs, is also fully automated through use of a pressurized water reactor (PWR) pre-processor utility that uses a greatly simplified set of user input compared with the traditional CTF input. To run CTF in parallel, two additional libraries are currently needed: MPI, for inter-processor message passing, and the Parallel Extensible Toolkit for Scientific Computation (PETSc), which is used to solve the global pressure matrix in parallel. Results presented include a set of testing and verification calculations and performance tests assessing parallel scaling characteristics up to a full-core, pincell-resolved model of a PWR core containing 193 17 × 17 assemblies under hot full-power conditions. This model, representative of Watts Bar Unit 1 and containing about 56,000 pins, was modeled with roughly 59,000 subchannels, leading to about 2.8 million thermal-hydraulic control volumes in total. Results demonstrate that CTF can now perform full-core analysis of a PWR (not previously possible owing to excessively long runtimes and memory requirements) on the order of 20 min. This new capability not only is useful to stand-alone CTF users, but also is being leveraged in support of coupled code multi-physics calculations being done in the CASL program.
We use cross-sectional scanning tunneling microscopy (STM) to reconstruct the monolayer-by-monolayer composition profile across a representative subset of MBE-grown InAs/InAsSb superlattice layers and find that antimony segregation frustrates the intended compositional discontinuities across both antimonide-on-arsenide and arsenide-on-antimonide heterojunctions. Graded, rather than abrupt, interfaces are formed in either case. We likewise find that the incorporated antimony per superlattice period varies measurably from beginning to end of the multilayer stack. Although the intended antimony discontinuities predict significant discrepancies with respect to the experimentally observed high-resolution x-ray diffraction spectrum, dynamical simulations based on the STM-derived profiles provide an excellent quantitative match to all important aspects of the x-ray data.
The structural, mechanical and thermodynamic properties of 1: 1 layered dioctahedral kaolinite clay, with ideal Al2Si2O5(OH)4 stoichiometry, were investigated using density functional theory corrected for dispersion interactions (DFT-D2). The bulk moduli of 56.2 and 56.0 GPa predicted at 298 K using the Vinet and Birch-Murnaghan equations of state, respectively, are in good agreement with the recent experimental value of 59.7 GPa reported for well-crystallized samples. The isobaric heat capacity computed for uniaxial deformation of kaolinite along the stacking direction reproduces calorimetric data within 0.7-3.0% from room temperature up to its thermal stability limit.
The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. The predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ∼1600 K.
Abstract Collisional energy transfer is an essential aspect of chemical reactivity and maintenance of thermal equilibrium. Here we report the shape (energy-dependence) of the collisional energy transfer probability function for collisions of vibrationally excited NO2 entrained in a molecular beam and photoexcited to within 40 cm-1 of its dissociation threshold. The internally excited molecules undergo collisions with Ar atoms in a crossed beam apparatus. Dissociative collisions rapidly produce the NO(J) fragment, which is observed by velocity-mapped ion imaging and REMPI techniques. The measured collisional energy transfer function is obtained via energy conservation and is compared with the results of classical trajectory calculations. Good agreement between the theory and experiment is found for collisions that transfer small amounts of energy, but the theory predicts a higher likelihood of energetic collisions than is observed experimentally. We explore possible explanations for this discrepancy in the dynamics of the collision excitation process.
We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals (vdW) interaction, which is crucial for forming stable bonding between the layers. Our DFT calculation correctly reproduces the linear dispersion, or Dirac cone, feature at the Fermi energy for the isolated graphene monolayer and the band gap for the MoS2 monolayer. For the combined graphene/MoS2 bi-layer, we observe interesting electronic structure and density of states (DOS) characteristics near the Fermi energy, showing both the gap like features of the MoS2 layer and in-gap states with linear dispersion contributed mostly by the graphene layer. Our calculated total DOS in this vdW heterostructure reveals that the graphene layer significantly contributes to pinning the Fermi energy at the center of the band gap of MoS2. We also find that intercalating Li ions in between the layers of the graphene/MoS2 heterostructure enhances the binding energy through orbital hybridizations between cations (Li adatoms) and anions (graphene and MoS2 monolayers). Moreover, we calculate the dielectric function of the Li intercalated graphene/MoS2 heterostructure, the imaginary component of which can be directly compared with experimental measurements of optical conductivity in order to validate our theoretical prediction. We observe sharp features in the imaginary component of the dielectric function, which shows the presence of a Drude peak in the optical conductivity, and therefore metallicity in the lithiated graphene/MoS2 heterostructure.
Thurmer, Konrad; Yuan, Chunqing; Kimmel, Greg A.; Kay, Bruce D.; Scott Smith, R.
Abstract Using scanning probe microscopy and temperature programed desorption we examined the interaction between water and two common clathrate-forming gases, methane and isobutane, at low temperature and low pressure. Water co-deposited with up to 10- 1 mbar methane or 10- 5 mbar isobutane at 140 K onto a Pt(111) substrate yielded pure crystalline ice, i.e., the exposure to up to ∼ 107 gas molecules for each deposited water molecule did not have any detectable effect on the growing films. Exposing metastable, less than 2 molecular layers thick, water films to 10- 5 mbar methane does not alter their morphology, suggesting that the presence of the Pt(111) surface is not a strong driver for hydrate formation. This weak water-gas interaction at low pressures is supported by our thermal desorption measurements from amorphous solid water and crystalline ice where 1 ML of methane desorbs near ∼ 43 K and isobutane desorbs near ∼ 100 K. Similar desorption temperatures were observed for desorption from amorphous solid water.
This paper presents the theoretical development and numerical demonstration of a moment-preserving Monte Carlo electron transport method. Foremost, a full implementation of the moment-preserving (MP) method within the Geant4 particle simulation toolkit is demonstrated. Beyond implementation details, it is shown that the MP method is a viable alternative to the condensed history (CH) method for inclusion in current and future generation transport codes through demonstration of the key features of the method including: systematically controllable accuracy, computational efficiency, mathematical robustness, and versatility. A wide variety of results common to electron transport are presented illustrating the key features of the MP method. In particular, it is possible to achieve accuracy that is statistically indistinguishable from analog Monte Carlo, while remaining up to three orders of magnitude more efficient than analog Monte Carlo simulations. Finally, it is shown that the MP method can be generalized to any applicable analog scattering DCS model by extending previous work on the MP method beyond analytical DCSs to the partial-wave (PW) elastic tabulated DCS data.
A previous experiment by the present authors studied the flow over a finite-width rectangular cavity at freestream Mach numbers 1.5–2.5. In addition, this investigation considered the influence of three-dimensional geometry that is not replicated by simplified cavities that extend across the entire wind-tunnel test section. The latter configurations have the attraction of easy optical access into the depths of the cavity, but they do not reproduce effects upon the turbulent structures and acoustic modes due to the length-to-width ratio, which is becoming recognized as an important parameter describing the nature of the flow within narrower cavities.
Welcome to our FY16–FY20 Strategic Plan, which both reflects our continued dedication to the work we do and reinforces the importance of the integrated Laboratories’ strategic framework to our future. This document is the result of the leadership team’s journey over the past few years in response to the needs of our nation. In an external environment that continues to change, sometimes in unexpected ways, it is critical that our mission areas and our foundation become increasingly synergistic, forming a whole whose parts are interdependent.
During the summer of 2015, I participated in the DHS HS-STEM fellowship at Sandia National Laboratories (SNL, NM) under the supervision of Dr. Todd M. Alam in his Nuclear Magnetic Resonance (NMR) Spectroscopy research group. While with the group, my main project involved pursing various hydrolysis reactions with Diethyl Chlorophosphate (DECP), a surrogate for the agent Sarin (GB). Specifically, I performed different hydrolysis reactions, monitored and tracked the different phosphorous containing species using phosphorous (31P) NMR spectroscopy. With the data collected, I performed kinetics studies mapping the rates of DECP hydrolysis. I also used the NMR of different nuclei such as 1H, 13C, 17O, and 35Cl to help understand the complexity of the reactions that take place. Finally, my last task at SNL was to work with Insensitive Nuclei Enhanced by Polarization Transfer (INEPT) NMR Spectroscopy optimizing conditions for 19F- 31P filtering NMR experiments.
Previously, a theory has been presented that explains how discrete vapor–liquid interfaces become diminished at certain high-pressure conditions in a manner that leads to well known qualitative trends observed from imaging in a variety of experiments. Rather than surface tension forces, transport processes can dominate over relevant ranges of conditions. In this paper, this framework is now generalized to treat a wide range of fuel-oxidizer combinations in a manner consistent with theories of capillary flows and extended corresponding states theory. Different flow conditions and species-specific molecular properties are shown to produce distinct variations of interfacial structures and local free molecular paths. These variations are shown to occur over the operating ranges in a variety of propulsion and power systems. Despite these variations, the generalized analysis reveals that the envelope of flow conditions at which the transition from classical sprays to diffusion-dominated mixing occurs exhibits a characteristic shape for all liquid–gas combinations. As a result, for alkane-oxidizer mixtures, it explains that these conditions shift to higher pressure flow conditions with increasing carbon number and demonstrates that, instead of widely assumed classical spray atomization, diffusion-dominated mixing may occur under relevant high-pressure conditions in many modern devices.
Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy of Kr(aq). This approach obtains free energy differences reflecting Kr-Kr interactions at higher concentrations. Those differences are negative changes in hydration free energies with increasing concentrations at constant pressure. The changes are due to a slight reduction of packing contributions in the higher concentration case. The observed Kr-Kr distributions, analyzed with the extrapolation procedure of Krüger et al., yield a modestly attractive osmotic second virial coefficient, B2 ≈ -60 cm3/mol. The thermodynamic analysis interconnecting these two approaches shows that they are closely consistent with each other, providing support for both approaches. (Graph Presented).
A turbulent lifted slot-jet flame is studied using direct numerical simulation (DNS). A one-step chemistry model is employed with a mixture-fraction-dependent activation energy which can reproduce qualitatively the dependence of the laminar burning rate on the equivalence ratio that is typical of hydrocarbon fuels. The basic structure of the flame base is first examined and discussed in the context of earlier experimental studies of lifted flames. Several features previously observed in experiments are noted and clarified. Some other unobserved features are also noted. Comparison with previous DNS modelling of hydrogen flames reveals significant structural differences. The statistics of flow and relative edge-flame propagation velocity components conditioned on the leading edge locations are then examined. The results show that, on average, the streamwise flame propagation and streamwise flow balance, thus demonstrating that edge-flame propagation is the basic stabilisation mechanism. Fluctuations of the edge locations and net edge velocities are, however, significant. It is demonstrated that the edges tend to move in an essentially two-dimensional (2D) elliptical pattern (laterally outwards towards the oxidiser, then upstream, then inwards towards the fuel, then downstream again). It is proposed that this is due to the passage of large eddies, as outlined in Su et al. (Combust. Flame, vol. 144 (3), 2006, pp. 494-512). However, the mechanism is not entirely 2D, and out-of-plane motion is needed to explain how flames escape the high-velocity inner region of the jet. Finally, the time-averaged structure is examined. A budget of terms in the transport equation for the product mass fraction is used to understand the stabilisation from a time-averaged perspective. The result of this analysis is found to be consistent with the instantaneous perspective. The budget reveals a fundamentally 2D structure, involving transport in both the streamwise and transverse directions, as opposed to possible mechanisms involving a dominance of either one direction of transport. It features upstream transport balanced by entrainment into richer conditions, while on the rich side, upstream turbulent transport and entrainment from leaner conditions balance the streamwise convection.
The energy concerns of many-core processors are increasing with the number of cores. We provide a new method that reduces energy consumption of an application on many-core processors by identifying unique segments to apply dynamic voltage and frequency scaling (DVFS). Our method, phase-based voltage and frequency scaling (PVFS), hinges on the identification of phases, i.e., Segments of code with unique performance and power attributes, using hidden Markov Models. In particular, we demonstrate the use of this method to target hardware components on many-core processors such as Network-on-Chip (NoC). PVFS uses these phases to construct a static power schedule that uses DVFS to reduce energy with minimal performance penalty. This general scheme can be used with a variety of performance and power metrics to match the needs of the system and application. More importantly, the flexibility in the general scheme allows for targeting of the unique hardware components of future many-core processors. We provide an in-depth analysis of PVFS applied to five threaded benchmark applications, and demonstrate the advantage of using PVFS for 4 to 32 cores in a single socket. Empirical results of PVFS show a reduction of up to 10.1% of total energy while only impacting total time by at most 2.7% across all core counts. Furthermore, PVFS outperforms standard coarse-grain time-driven DVFS, while scaling better in terms of energy savings with increasing core counts.
Abstract In this work, we apply low energy ion beam analysis to examine directly how the adsorbed hydrogen concentration and binding configuration on W(1 0 0) depend on temperature. We exposed the tungsten surface to fluxes of both atomic and molecular H and D. We then probed the H isotopes adsorbed along different crystal directions using 1-2 keV Ne+ ions. At saturation coverage, H occupies two-fold bridge sites on W(1 0 0) at 25°C. The H coverage dramatically changes the behavior of channeled ions, as does reconstruction of the surface W atoms. For the exposure conditions examined here, we find that surface sites remain populated with H until the surface temperature reaches 200°C. After this point, we observe H rapidly desorbing until only a residual concentration remains at 450°C. Development of an efficient atomistic model that accurately reproduces the experimental ion energy spectra and azimuthal variation of recoiled H is underway.
Abstract Aluminum (Al) is a convenient proxy for beryllium (Be) plasma material interaction studies since they have a number of physical and chemical similarities. Al samples were exposed at the lower outer strike point of an L-mode divertor plasma in DIII-D (conditions 7-11 × 1018 D-ions cm-2 s-1, Te = 12-47 eV). The gross erosion rate was directly measured using post-mortem ion beam analysis of small 1 mm-sized samples where local re-deposition was determined to be negligible. The gross erosion rate was also calculated using spectroscopic methods, but these rates greatly underestimate the direct (i.e. non-spectroscopic) measurement. The direct measured erosion yields were within the range of published D+ → Al ion beam sputtering yields. The ionizations per photon (S/XB) coefficients used in the spectroscopic analysis were determined in separate experiments using He plasmas at the PISCES-B linear plasma facility at UCSD. The measured S/XB coefficients were on average ∼6× higher than the theoretically calculated values.
Abstract Reduced erosion of a high-Z PFC divertor surface was observed in DIII-D with local injection of methane and deuterium gases. Molybdenum-coated silicon samples were exposed in the lower divertor of DIII-D using DiMES under plasma conditions previously shown to cause significant net erosion of Mo. Three exposures with 13CH4 and one exposure with D2 gas injection about 12 cm upstream of the samples located within 1-2 cm of the attached strike point were performed. Reduction of Mo erosion was evidenced in-situ by the suppression of MoI line radiation at 386.4 nm once the gas injection started. Post-mortem ion beam analysis demonstrated that the net erosion of molybdenum near the center of the samples exposed with 13CH4 injection was below the measurement resolution of 0.5 nm, corresponding to a rate of ≤0.04 nm/s. Compared to the previously measured erosion rates, this constitutes a reduction by a factor of >10.
Hydrogen isotope gas exchange within palladium powders is examined using a batch-type reactor coupled to a residual gas analyzer (RGA). Exchange rates in both directions (H2 + PdD and D2 + PdH) are measured in the temperature range 178-323 K for the samples with different particle sizes. The results show this batch-type exchange is closely approximated as a first-order kinetic process with a rate directly proportional to the surface area of the powder particles. An exchange rate constant of 1.40 ± 0.24 μmol H2/atm cm2 s is found for H2 + PdD at 298 K, 1.4 times higher than that for D2 + PdH, with an activation energy of 25.0 ± 3.2 kJ/mol H for both exchange directions. A comparison of exchange measurement techniques shows these coefficients, and the fundamental exchange probabilities are in good agreement with those obtained by NMR and flow techniques.
We have conducted extremely long molecular dynamics simulations of glasses to microsecond times, which close the gap between experimental and atomistic simulation time scales by two to three orders of magnitude. Static, thermal, and structural properties of silica glass are reported for glass cooling rates down to 5×109 K/s and viscoelastic response in silica melts and glasses are studied over nine decades of time. We present results from relaxation of hydrostatic compressive stress in silica and show that time-temperature superposition holds in these systems for temperatures from 3500 to 1000 K.
A 2.1 THz quantum cascade laser (QCL) based on a scattering-assisted injection and resonant-phonon depopulation design scheme is demonstrated. The QCL is based on a four-well period implemented in the GaAs/Al0.15Ga0.85As material system. The QCL operates up to a heat-sink temperature of 144 K in pulsed-mode, which is considerably higher than that achieved for previously reported THz QCLs operating around the frequency of 2 THz. At 46 K, the threshold current-density was measured as ~ 745 A/cm2 with a peak-power output of ~10 mW. Electrically stable operation in a positive differential-resistance regime is achieved by a careful choice of design parameters. The results validate the robustness of scattering-assisted injection schemes for development of low-frequency (ν < 2.5 THz) QCLs.
Triblock amphiphilic molecules composed of three distinct segments provide a large parameter space to obtain self-assembled structures beyond what is achievable with conventional amphiphiles. To obtain a molecular understanding of the thermodynamics of self-assembly, we develop a coarse-grained triblock polymer model and apply self-consistent field theory to investigate the packing mechanism into layer structures. By tuning the structural and interaction asymmetry, we are able to obtain bilayers and monolayers, where the latter may additionally be mixed (symmetric) or segregated (asymmetric). Of particular interest for a variety of applications are the asymmetric monolayers, where segregation of end blocks to opposite surfaces is expected to have important implications for the development of functional nanotubes and vesicles with distinct surface chemistries.
The long-term goal of the pulsed-power based, magnetically driven target approach is to achieve high single-shot yields (0.5-1 GJ per shot). This goal may take decades to achieve, but if successful we believe it would be a key capability for the Stockpile Stewardship program, as noted as far back as 1988 in the Laboratory Microfusion Capability Phase 1 (U) study. If this approach is successful, it may be possible to achieve these yields from targets absorbing up to 10 MJ in a laboratory pulsed power facility with a stored energy of roughly 130 MJ. Such a facility would be substantially cheaper, and not as complex, than the corresponding pulsed power facility required for producing comparable yields from x-ray driven capsule targets.
The divergence in the computer architecture landscape has resulted in different architectures being considered mainstream at the same time. For application and algorithm developers, a dilemma arises when one must focus on using underlying architectural features to extract the best performance on each of these architectures, while writing portable code at the same time. We focus on this problem with graph analytics as our target application domain. In this paper, we present an abstraction-based methodology for performance-portable graph algorithm design on manicure architectures. We demonstrate our approach by systematically optimizing algorithms for the problems of breadth-first search, color propagation, and strongly connected components. We use Kokkos, a manicure library and programming model, for prototyping our algorithms. Our portable implementation of the strongly connected components algorithm on the NVIDIA Tesla K40M is up to 3.25× faster than a state-of-the-art parallel CPU implementation on a dual-socket Sandy Bridge compute node.
We present a new distributed model for graph computations motivated by limited information sharing. Two or more independent entities have collected large social graphs. They wish to compute the result of running graph algorithms on the entire set of relationships. Because the information is sensitive or economically valuable, they do not wish to simply combine the information in a single location. We consider two models for computing the solution to graph algorithms in this setting: 1) limited-sharing: the two entities can share only a poly logarithmic size subgraph, 2) low-trust: the entities must not reveal any information beyond the query answer, assuming they are all honest but curious. We believe this model captures realistic constraints on cooperating autonomous data centres' have results for both models for s-t connectivity, one of the simplest graph problems that requires global information in the worst case. In the limited-sharing model, our results exploit social network structure. Standard communication complexity gives polynomial lower bounds on s-t connectivity for general graphs. However, if the graph for each data centre has a giant component and these giant components intersect, then we can overcome this lower bound, computing-t connectivity while exchanging O(log 2 n) bits for a constant number of data centers. We can also test the assumption that the giant components overlap using O(log 2 n) bits provided the (unknown) overlap is sufficiently large. The second result is in the low trust model. We give a secure multi-party computation (MPC) algorithm that 1) does not make cryptographic assumptions when there are 3 or more entities, and 2) is efficient, especially when compared to the usual garbled circuit approach. The entities learn only the yes/no answer. No party learns anything about the others' graph, not even node names. This algorithm does not require any special graph structure. This secure MPC result for s-t connectivity is one of the first that involves a few parties computing on large inputs, instead of many parties computing on a few local values.
Low-temperature propane oxidation was studied at P = 4 Torr and T = 530, 600, and 670 K by time-resolved multiplexed photoionization mass spectrometry (MPIMS), which probes the reactants, intermediates, and products with isomeric selectivity using tunable synchrotron vacuum UV ionizing radiation. The oxidation is initiated by pulsed laser photolysis of oxalyl chloride, (COCl)2, at 248 nm, which rapidly generates a ∼1:1 mixture of 1-propyl (n-propyl) and 2-propyl (i-propyl) radicals via the fast Cl + propane reaction. At all three temperatures, the major stable product species is propene, formed in the propyl + O2 reactions by direct HO2 elimination from both n- and i-propyl peroxy radicals. The experimentally derived propene yields relative to the initial concentration of Cl atoms are (20 ± 4)% at 530 K, (55 ± 11)% at 600 K, and (86 ± 17)% at 670 K at a reaction time of 20 ms. The lower yield of propene at low temperature reflects substantial formation of propyl peroxy radicals, which do not completely decompose on the experimental time scale. In addition, C3H6O isomers methyloxirane, oxetane, acetone, and propanal are detected as minor products. Our measured yields of oxetane and methyloxirane, which are coproducts of OH radicals, suggest a revision of the OH formation pathways in models of low-temperature propane oxidation. The experimental results are modeled and interpreted using a multiscale informatics approach, presented in detail in a separate publication (Burke, M. P.; Goldsmith, C. F.; Klippenstein, S. J.; Welz, O.; Huang H.; Antonov I. O.; Savee J. D.; Osborn D. L.; Zádor, J.; Taatjes, C. A.; Sheps, L. Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions. J. Phys. Chem A. 2015, DOI: 10.1021/acs.jpca.5b01003). The model predicts the time profiles and yields of the experimentally observed primary products well, and shows satisfactory agreement for products formed mostly via secondary radical-radical reactions.
Chow, Weng W.; Straatsma, Cameron J.E.; Anderson, Dana Z.
A model for studying atomtronic devices and circuits based on finite-temperature Bose-condensed gases is presented. The approach involves numerically solving equations of motion for atomic populations and coherences, derived using the Bose-Hubbard Hamiltonian and the Heisenberg picture. The resulting cluster expansion is truncated at a level giving balance between physics rigor and numerical demand mitigation. This approach allows parametric studies involving time scales that cover both the rapid population dynamics relevant to nonequilibrium state evolution, as well as the much longer time durations typical for reaching steady-state device operation. This model is demonstrated by studying the evolution of a Bose-condensed gas in the presence of atom injection and extraction in a double-well potential. In this configuration phase locking between condensates in each well of the potential is readily observed, and its influence on the evolution of the system is studied.
The reaction of O(3P) + propyne (C3H4) was investigated at 298 K and 4 Torr using time-resolved multiplexed photoionization mass spectrometry and a synchrotron-generated tunable vacuum ultraviolet light source. The time-resolved mass spectra of the observed products suggest five major channels under our conditions: C2H3 + HCO, CH3 + HCCO, H + CH3CCO, C2H4 + CO, and C2H2 + H2 + CO. The relative branching ratios for these channels were found to be 1.00, (0.35 ± 0.11), (0.18 ± 0.10), (0.73 ± 0.27), and (1.31 ± 0.62). In addition, we observed signals consistent with minor production of C3H3 + OH and H2 + CH2CCO, although we cannot conclusively assign them as direct product channels from O(3P) + propyne. The direct abstraction mechanism plays only a minor role (≤1%), and we estimate that O(3P) addition to the central carbon of propyne accounts for 10% of products, with addition to the terminal carbon accounting for the remaining 89%. The isotopologues observed in experiments using d1-propyne (CH3CCD) and analysis of product branching in light of previously computed stationary points on the singlet and triplet potential energy surfaces (PESs) relevant to O(3P) + propyne suggest that, under our conditions, (84 ± 14)% of the observed product channels from O(3P) + propyne result from intersystem crossing from the initial triplet PES to the lower-lying singlet PES.
Bimodal grain structures are common in many alloys, arising from a number of different causes including incomplete recrystallization and abnormal grain growth. These bimodal grain structures have important technological implications, such as the well-known Goss texture which is now a cornerstone for electrical steels. Yet our ability to detect bimodal grain distributions is largely confined to brute force cross-sectional metallography. The present study presents a new method for rapid detection of unusually large grains embedded in a sea of much finer grains. Traditional X-ray diffraction-based grain size measurement techniques such as Scherrer, Williamson–Hall, or Warren–Averbach rely on peak breadth and shape to extract information regarding the average crystallite size. However, these line broadening techniques are not well suited to identify a very small fraction of abnormally large grains. The present method utilizes statistically anomalous intensity spikes in the Bragg peak to identify regions where abnormally large grains are contributing to diffraction. This needle-in-a-haystack technique is demonstrated on a nanocrystalline Ni–Fe alloy which has undergone fatigue-induced abnormal grain growth. In this demonstration, the technique readily identifies a few large grains that occupy <0.00001 % of the interrogation volume. Finally, while the technique is demonstrated in the current study on nanocrystalline metal, it would likely apply to any bimodal polycrystal including ultrafine grained and fine microcrystalline materials with sufficiently distinct bimodal grain statistics.
In this paper we report the detection and identification of the keto-hydroperoxide (hydroperoxymethyl formate, HPMF, HOOCH2OCHO) and other partially oxidized intermediate species arising from the low-temperature (540 K) oxidation of dimethyl ether (DME). These observations were made possible by coupling a jet-stirred reactor with molecular-beam sampling capabilities, operated near atmospheric pressure, to a reflectron time-of-flight mass spectrometer that employs single-photon ionization via tunable synchrotron-generated vacuum-ultraviolet radiation. On the basis of experimentally observed ionization thresholds and fragmentation appearance energies, interpreted with the aid of ab initio calculations, we have identified HPMF and its conceivable decomposition products HC(O)O(O)CH (formic acid anhydride), HC(O)OOH (performic acid), and HOC(O)OH (carbonic acid). Other intermediates that were detected and identified include HC(O)OCH3 (methyl formate), cycl-CH2-O-CH2-O- (1,3-dioxetane), CH3OOH (methyl hydroperoxide), HC(O)OH (formic acid), and H2O2 (hydrogen peroxide). We show that the theoretical characterization of multiple conformeric structures of some intermediates is required when interpreting the experimentally observed ionization thresholds, and a simple method is presented for estimating the importance of multiple conformers at the estimated temperature (∼100 K) of the present molecular beam. We also discuss possible formation pathways of the detected species: for example, supported by potential energy surface calculations, we show that performic acid may be a minor channel of the O2 + CH2OCH2OOH reaction, resulting from the decomposition of the HOOCH2OCHOOH intermediate, which predominantly leads to the HPMF.
Aluminum nitride (AlN) radio frequency (RF) MEMS filters utilize piezoelectric coupling for high-performance electrical filters with frequency diversity in a small form factor. Furthermore, the compatibility of AlN with CMOS fabrication makes AlN extremely attractive from a commercial standpoint. A technological hurdle has been the ability to package these suspended resonator devices at a wafer level with high yield. In this work, we describe wafer-level packaging (WLP) of AlN MEMS RF filters in an all silicon package with solder balls on nickel vanadium / gold (NiV/Au) bond pads that are subsequently ready for flip chip bonding. For this integration scheme, we utilize a 150 mm device wafer, fabricated in a CMOS foundry, and bond at the wafer level to a cavity silicon wafer, which hermetically encapsulates each device. The cavity wafer is then uniformly plasma etched back using a deep reactive ion etcher resulting in a 100 μm thick hermetic silicon lid encapsulating each die, balled with 250 μm 90/10 Pb/Sn solder balls and finally diced into individually packaged dies. Each die can be frequency-trimmed to an exact frequency by rapid temperature annealing the stress of the metallization layers of each resonator. The resulting technology yields a completely packaged wafer of 900 encapsulated die (14 mm2 by 800 μm thick) with multiple resonators and filters at various frequencies in each package.
We investigated the rotational dynamics of single microparticles during their internalization by macrophage cells. The microparticles used were triblock patchy particles that display two fluorescent patches on their two poles. The optical anisotropy made it possible to directly visualize and quantify the orientation and rotation of the particles. We show that particles exhibit a mixture of fast and slow rotation as they are uptaken by macrophages and transiently undergo directional rotation during their entry into the cell. The size of the particles and the surface presentation of ligands exerted a negligible influence on this heterogeneity of particle rotation.
In this paper, we show that multiaxial fields can induce time-averaged, noncentrosymmetric interactions between particles having polarization anisotropy, yet the multiaxial field itself does not exert either a force or a torque on an isolated particle. These induced interactions lead to particle assemblies whose energy is strongly dependent on both the translational and orientational degrees of freedom of the system. The situation is similar to a collection of permanent dipoles, but the symmetry of the time-averaged interaction is quite distinct, and the scale of the system energy can be dynamically controlled by the magnitude of the applied multiaxial field. In this paper, the case of polarizable rods is considered in detail, and it is suggested that collections of rods embedded in spheres can be used to create a material with a dynamically tunable magnetic permeability or dielectric permittivity. We report on Monte Carlo simulations performed to investigate the behavior of assemblies of both multiaxial-field induced dipoles and permanent dipoles arranged onto two-dimensional lattices. The ground state of the induced dipoles is an orientational soft mode of aligned dipoles, whereas that of the permanent dipoles is a vortex state.
Polymersomes, hollow spherical nano-to-microscale polymer assemblies, have increasingly become important constructs in the development of biomimetic materials that expand the library of functional and robust analogs to lipid-based vesicles. As compared to liposomes, polymersomes possess superior physical properties and the nearly unlimited potential for synthetic fine-tuning. Herein we improve on the physical properties of these polymer vesicles by introducing platinum-based metal-ligand cross-links into the hydrophobic core, which gave the vesicles demonstrated resistance to destabilization by surfactants over un-cross-linked polymersomes. The formation of cross-links was capable of being selectively reversed by the addition of phosphines. In addition, the Pt(0) cross-links retained their catalytic activity for the hydrosilylation of alkenes. (Figure Presented).
The thermal conductivity of amorphous TaOx memristive films having variable oxygen content is measured using time domain thermoreflectance. Thermal transport is described by a two-part model where the electrical contribution is quantified via the Wiedemann-Franz relation and the vibrational contribution by the minimum thermal conductivity limit for amorphous solids. The vibrational contribution remains constant near 0.9 W/mK regardless of oxygen concentration, while the electrical contribution varies from 0 to 3.3 W/mK. Thus, the dominant thermal carrier in TaOx switches between vibrations and charge carriers and is controllable either by oxygen content during deposition, or dynamically by field-induced charge state migration.
Ren, Xiaochen; Riley, James R.; Koleske, Daniel; Lauhon, Lincoln J.
Atom probe tomography (APT) is used to characterize the influence of hydrogen dosing during GaN barrier growth on the indium distribution of InxGa1-xN quantum wells, and correlated micro-photoluminescence is used to measure changes in the emission spectrum and efficiency. Relative to the control growth, hydrogen dosing leads to a 50% increase in emission intensity arising from discontinuous quantum wells that are narrower, of lower indium content, and with more abrupt interfaces. Simulations of carrier distributions based on APT composition profiles indicate that the greater carrier confinement leads to an increased radiative recombination rate. Furthermore, APT analysis of quantum well profiles enables refinement of x-ray diffraction analysis for more accurate nondestructive measurements of composition.
In this study, we observe dipole resonances in thin conductive carbon micro-fibers by detecting an enhanced electric field in the near-field of a single fiber at terahertz (THz) frequencies. Time-domain analysis of the electric field shows that each fiber sustains resonant current oscillations at the frequency defined by the fiber's length. Strong dependence of the observed resonance frequency and degree of field enhancement on the fibers' conductive properties enable direct non-contact probing of the THz conductivity in single carbon micro-fibers. We find the conductivity of the fibers to be within the range of 1– 5∙104 S/m. This approach is suitable for experimental characterization of individual doped semiconductor resonators for THz metamaterials and devices.