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At least 721 records · Page 40

Investigation of the Arcjet near Field Plume Using Electrostatic Probes

The near field plume of a 1 kW class arcjet thruster was investigated using electrostatic probes of various geometries. The electron number densities and temperatures were determined in a simulated hydrazine plume at axial distances between 3 cm (1.2 in.) and 15 cm (5.9 in.) and radial distances extending to 10 cm (3.9 in.) off centerline. Values of electron number densities obtained using cylindrical and spherical probes of different geometries agreed very well. The electron density on centerline followed a source flow approximation for axial distances as near as 3 cm (1.2 in.) from the nozzle exit plane. The model agreed well with previously obtained data in the far field. The effects of propellant mass flow rate and input power level were also studied. Cylindrical probes were used to obtain ion streamlines by changing the probe orientation with respect to the flow. The effects of electrical configuration on the plasma characteristics of the plume were also investigated by using a segmented anode/nozzle thruster. The results showed that the electrical configuration in the nozzle affected the distribution of electrons in the plume.

Sankovic, John M.↗

Benchmarking Microscale Ductility Measurements (Final Report of the Project DE-NE0008799)

Conventional macroscale experimentation is generally considered to be straightforward with few limitations. Conversely, micro/nanoscale experimentation presents numerous challenges in loading device design, sample preparation and handling, as well as accurate understanding of grain size and local texture effects on recorded measurements. Despite these challenges, nanopillar compression, MEMs based micro-tension, and nanoindentation approaches have been able to provide fundamental contributions to the understanding of material behavior at small lengthscales. However, the overarching shortcoming of these micro/nanoscale experimentation approaches, is the inability to directly translate measurements evaluated at the nm and µm length scales (e.g., hardness) to macroscale tensile material behavior (i.e., elastic modulus, yield strength, and ductility). The objectives of the proposed study are, 1) to establish best practices for obtaining tensile microscale ductility measurements, and 2) to validate methodologies to for comparing microscale ductility measurements to macroscale ductility measurements. In order to achieve these objectives, a multi-lengthscale, multi-temperature testing protocol and simulation framework are executed first on copper as a model material to validate the following approach, and second on reactor grade Zircaloy-2. Experiments are conducted on specimens extracted from the same test piece to ensure nominally identical grain size and texture from specimens to specimen. Motivated by the need to isolate the contribution of size-effects on obtained mechanical property measurements, specimens are manufactured with thicknesses at the micro- (1-10 µm), meso- (10-100's µm), and macroscales (sub-sized ASTM E8). In-situ full-field deformation techniques (scanning electron microscopy (SEM) grid methods and optical DIC) are incorporated into testing at each specimen length-scale to capture plasticity localization and evolution. Experimental testing for all specimens is conducted at both room temperature and elevated temperatures to probe the role of thermal activation on plastic deformation accommodation processes. Simulation efforts focus on examining the mechanical behavior of microscale specimens using a finite element approach with explicitly resolved grain morphologies, and an embedded crystal plasticity model. The cost-efficient implementation method allows for the modeling of a statistically significant number of both real (i.e., digital twin) and generated microstructures to obtain an understanding of the interrelationships between specimen microstructure and geometric variables (grain size, texture, specimen geometry, etc.) on microscale mechanical behavior.

36 MATERIALS SCIENCE↗

SOLAR WIND COLLISIONAL AGE FROM A GLOBAL MAGNETOHYDRODYNAMICS SIMULATION

Simple estimates of the number of Coulomb collisions experienced by the interplanetary plasma to the point of observation, i.e., the “collisional age”, can be usefully employed in the study of non-thermal features of the solar wind. Usually these estimates are based on local plasma properties at the point of observation. Here we improve the method of estimation of the collisional age by employing solutions obtained from global three-dimensional magnetohydrodynamics simulations. This enables evaluation of the complete analytical expression for the collisional age without using approximations. The improved estimation of the collisional timescale is compared with turbulence and expansion timescales to assess the relative importance of collisions. The collisional age computed using the approximate formula employed in previous work is compared with the improved simulation-based calculations to examine the validity of the simplified formula. We also develop an analytical expression for the evaluation of the collisional age and we find good agreement between the numerical and analytical results. Finally, we briefly discuss the implications for an improved estimation of collisionality along spacecraft trajectories, including Solar Probe Plus.

79 ASTRONOMY AND ASTROPHYSICS↗

Understanding Soot Development and Thermal Stratification in Combustion Engines through Hyperspectral Non-linear Optical Diagnostics Development

Progress towards next-generation internal combustion engine technologies is dramatically hindered by the complexity of both simulating and measuring key processes, such as thermal stratification and soot formation, in an operating prototype. In general, spectroscopic methods for in-operando probing become limitingly complex at the high pressures and temperature encountered in such systems, and numerical methods for simulating device performance become computationally expensive due to the turbulent flow field, detailed chemistry, and range of important length-scales involved. This report presents parallel experimental and theoretical advances to conquer these limitations. We report the development of high pressure and high temperature ultrafast coherent anti-Stokes Raman spectroscopy measurements, up to a pressure and temperature regime relevant to engine conditions. This report also presents theoretical results using a stochastic one-dimensional turbulence (ODT) model providing insight into the local thermochemical state and its consequences by resolving the full range of reaction-diffusion scales in a stochastic model.

36 MATERIALS SCIENCE↗

Precipitation-site competition in duplex stainless steels: Cu clusters vs spinodal decomposition interfaces as nucleation sites during thermal aging

Competing microstructural evolution mechanisms can exist simultaneously when duplex stainless steels are operating for several decades in a high temperature service environment. Such competition between different microstructural evolution pathways can be difficult to ascertain using simple model alloy systems necessitating detailed structural and compositional analysis of phase transformation mechanisms in complex alloys Thus, in this study duplex stainless steels with complex but well understood chemistries were used to investigate the relative importance of different heterogeneous nucleation sites – specifically spinodal decomposition and Cu clustering – on precipitation of Ni-Si-Mn particles during long term thermal aging. Precipitation of Ni-Si-Mn particles in duplex stainless steels and ferritic steels during thermal aging and irradiation is known to have profound effect on mechanical properties. Using duplex stainless steels with custom modified compositions along with atom probe tomography characterization and first-passage kinetic Monte Carlo (FPKMC) simulations it is revealed that while the interface between Cr and Fe formed during spinodal decomposition can be a pathway for diffusion of Ni, Si, Mn, and Cu, it is not a site that encourages precipitation of Ni-Si-Mn rich particles. Instead, the presence of a higher concentration of Cu in these steels leads to formation of small Cu clusters with high energy interfaces that act as nucleation sites for Ni-Si-Mn particles because of its strong interaction particularly with Ni increasing the chemical driving force for precipitation. These results will help inform predictive models for the use of duplex stainless steels and other precipitation-hardened alloys for extended operation at high temperatures.

Duplex stainless steel, Thermal aging, Precipitati↗

Unstable density distribution associated with equatorial plasma bubble

In this work, we present a simulation study of equatorial plasma bubble (EPB) in the evening time ionosphere. The fluid simulation is performed with a high grid resolution, enabling us to probe the steepened updrafting density structures inside EPB. Inside the density depletion that eventually evolves as EPB, both density and updraft are functions of space from which the density as implicit function of updraft velocity or the density distribution function is constructed. In the present study, this distribution function and the corresponding probability distribution function are found to evolve from Maxwellian to non-Maxwellian as the initial small depletion grows to EPB. This non-Maxwellian distribution is of a gentle-bump type, in confirmation with the recently reported distribution within EPB from space-borne measurements that offer favorable condition for small scale kinetic instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Highly Active Hydrogen Evolution Reaction (HER) Catalysts Formed by Energetic Pt n Cluster Deposition: Deposition Dynamics and the HER Mechanism

Mass-selected Pt n + (n ≤ 7) were deposited at variable energies on highly oriented pyrolytic graphite (HOPG), creating highly active hydrogen evolution reaction (HER) electrocatalysts. HER mass activities were ~2 to >10 times higher than those for the surface atoms in bulk Pt and for Pt n deposited on several other supports. Thus, high activity reflects the Pt-C structures formed by energetic Pt n -HOPG impacts, in addition to high Pt surface availability. The Pt n /HOPG electrodes were probed by X-ray photoelectron spectroscopy, low energy ion scattering, and electron microscopy. Born-Oppenheimer molecular dynamics (BOMD) was used to simulate Pt n - HOPG impacts, revealing the types of structures formed at different energies, then DFT was used to probe their most important HER pathways. For low deposition energies, the Pt n deposit onto the HOPG surface with sub-unit sticking probability, aggregating at defects. With increasing deposition energy, the sticking probability initially decreases, then rises to unity as subplantation and defect creation allow formation of strongly bonded platinum-carbon structures. Barriers for HER on these structures were found to be low and weakly dependent on Pt n size, consistent with experiment. The activities were highest for small covalently-bonded Pt-C structures created at high deposition energies. The larger aggregated structures formed at low energies were less active, but still substantially better than the bulk Pt surface monolayer. The catalysts were stable in repeated potential cycling at reducing potentials, but electrodes containing subplanted Pt became more active when scanned to oxidizing potentials, due to emergence of subplanted Pt onto the surface.

08 HYDROGEN↗

Aerothermal Design of a Common Probe for Multiple Planetary Destinations

Estimate the mass of the Thermal Protection System (TPS) for a single design construct of an atmospheric entry probe with a rigid aeroshell, which could be used at five destinations, i.e. Venus, Saturn, Uranus, Neptune, and perhaps, Jupiter. The entry mass of the probe is 400 kg with a ballistic coefficient of 216 kg/m2. Process: The 3DoF trajectory simulation program Traj, coupled with the TPS response program FIAT was used for simulation and design. The assumed atmospheric models were VIRA (Venus-GRAM) for Venus, the Julianne Moses' model for Saturn, a NASA Ames engineering model for Uranus, Neptune-GRAM for Neptune, and Galileo Probe (Al Seiff's) result for Jupiter.

Allen, Gary A., Jr.↗

Monte-carlo maneuver analysis for the microwave anisotropy probe

The results of this trajectory replication are presented, followed by the results of monte-carlo maneuver simulations. The results are subject to two important assumptions: that linearization is valid (as the software used for the monte-carlo simulation, LAMBIC, is based on a linearization of the trajectory about the nominal) and that the planned human-in-the-loop lunar targeting may be approximated by targeting to a fixed aimpoint.

monte-carlo↗

Collisional interchange instability. II - A comparison of the numerical simulations with the in situ experimental data

A two-dimensional model applicable to F region ionosphere plasma instabilities has been developed and described in a companion paper. Here the model is applied to equatorial F region irregularities and is tested against rocket and satellite data. As a diagnostic, simulated data sets are created which are similar to the one-dimensional measurements of plasma density performed by space probes and the Fourier transform of these data is taken in the same manner and used by the space experimentors. Unlike previous simulations of this phenomenon, an inherent anisotropy is found in the instability development which is mirrored in the in situ data. Evidence that the shallow spectral slopes which often characterize spread F rocket spectra near the F peak may be due to a change in the angle between the rocket velocity vector and the characteristic directions in the medium is presented.

Kelley, M. C.↗

Constraining Polarized Foregrounds for EoR Experiments. II. Polarization Leakage Simulations in the Avoidance Scheme

A critical challenge in the observation of the redshifted 21 cm line is its separation from bright Galactic and extragalactic foregrounds. In particular, the instrumental leakage of polarized foregrounds, which undergo significant Faraday rotation as they propagate through the interstellar medium, may harmfully contaminate the 21 cm power spectrum. We develop a formalism to describe the leakage due to instrumental widefield effects in visibility-based power spectra measured with redundant arrays, extending the delay-spectrum approach presented in Parsons et al. We construct polarized sky models and propagate them through the instrument model to simulate realistic full-sky observations with the Precision Array to Probe the Epoch of Reionization. We find that the leakage due to a population of polarized point sources is expected to be higher than diffuse Galactic polarization at any k mode for a 30 m reference baseline. For the same reference baseline, a foreground-free window at k > 0.3 h Mpc{sup −1} can be defined in terms of leakage from diffuse Galactic polarization even under the most pessimistic assumptions. If measurements of polarized foreground power spectra or a model of polarized foregrounds are given, our method is able to predict the polarization leakage in actual 21 cm observations, potentially enabling its statistical subtraction from the measured 21 cm power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗

Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations

Understanding the performance of subnanometer catalysts and how catalyst treatment and exposure to spectroscopic probe molecules change the structure requires accurate structure determination under working conditions. Experiments lack simultaneous temporal and spatial resolution and could alter the structure, and similar challenges hinder first-principles calculations from answering these questions. Here, we introduce a multiscale modeling framework to follow the evolution of subnanometer clusters at experimentally relevant time scales. We demonstrate its feasibility on Pd adsorbed on CeO 2 (111) at various catalyst loadings, temperatures, and exposures to CO. We show that sintering occurs in seconds even at room temperature and is mainly driven by free energy reduction. It leads to a kinetically (far from equilibrium) frozen ensemble of quasi-two-dimensional structures that CO chemisorption and infrared experiments probe. CO adsorption makes structures flatter and smaller. High temperatures drive very rapid sintering toward larger, stable/metastable equilibrium structures, where CO induces secondary structure changes only.

36 MATERIALS SCIENCE↗

Ionization of HCCI Neutral and Cations by Strong Laser Fields Simulated With Time Dependent Configuration Interaction

Strong field ionization of neutral iodoacetylene (HCCI) can produce a coherent superposition of the X and A cations. This superposition results in charge migration between the CC π orbital and the iodine π-type lone pair which can be monitored by strong field ionization with short, intense probe pulses. Strong field ionization of the X and A states of HCCI cation was simulated with time-dependent configuration interaction using singly ionized configurations and singly excited, singly ionized configurations (TD-CISD-IP) and an absorbing boundary. Studies with static fields were used to obtain the 3-dimensional angular dependence of instantaneous ionization rates by strong fields and the orbitals involved in producing the cations and dications. The frequency of charge oscillation is determined by the energy separation of the X and A states; this separation can change depending on the direction and strength of the field. Furthermore, fields along the molecular axis can cause extensive mixing between the field-free X and A configurations. For coherent superpositions of the X and A states, the charge oscillations are characterized by two frequencies–the driving frequency of the laser field of the probe pulse and the intrinsic frequency due to the energy separation between the X and A states. For linear and circularly polarized pulses, the ionization rates show marked differences that depend on the polarization direction of the pulse, the carrier envelope phase and initial phase of the superposition. Varying the initial phase of the superposition at the beginning of the probe pulse is analogous to changing the delay between the pump and probe pulses. The charge oscillation in the coherent superposition of the X and A states results in maxima and minima in the ionization yield as a function of the superposition phase

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluation of Methods for Molecular Dynamics Simulation of Ionic Liquid Electric Double Layers

We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which lead to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e. ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.

Haskins, Justin B.↗

Chaos-based potentials in the one-dimensional tight-binding model probed by the inverse participation ratio

Chaos-based potentials are defined and implemented in the one-dimensional tight-binding model as a way of simulating disorder-controlled crystalline lattices. In this setting, disorder is handled with the aid of the chaoticity parameter. The inverse participation ratio (IPR) probes the response of the system to three different such potentials and shows consistent agreement with results given by the Lyapunov exponent Ly: the greater Ly(r) for the chaotic sequence as a function of the chaoticity parameter r, the greater the asymptotic value IPR(r) for the large-system ground state.

97 MATHEMATICS AND COMPUTING↗

Dipolar molecule emulator of lattice gauge theories (Final Report)

The quantum many-body problem is a great unsolved, cross-cutting challenge in physics that is of fundamental importance. Our understanding of phenomena related to dense quark matter, in particular, is challenged by this practical intractability of classical simulations. Because of the sheer cost and challenge of performing experiments that probe the length and energy scales relevant to such physics, there are practical motivations for finding theoretical methods to address the many-body problem. One promising approach is based on the use of a programmable and controllable analog quantum systems to emulate the physics of many-body problems of interest. While there are currently broad efforts to develop mid- to large-scale quantum computers, we are still likely many years away from such devices outperforming classical supercomputers for useful calculations. Even though digital quantum computers are still at a stage too premature for such tasks, approaches based on analog quantum simulators have advanced rapidly over the past two decades and can now treat many-body problems of interest on small- to medium-scale systems. Tackling the challenging many-body problems of relevance to high energy physics represents one of the great new opportunities and challenges for the field of analog quantum simulation. To address this challenge, this award brought together an interdisciplinary team of physicists with expertise in high energy theory (El-Khadra and Draper), computational and condensed matter physics (Clark), and experimental quantum and atomic, molecular, optical (AMO) science (DeMarco and Gadway), with the goal of developing realistic and optimized strategies for the analog quantum simulation of lattice gauge theories using cold atoms and molecules. This track 1 project included both theoretical and experimental goals, stated as follows. The theory goals were to "develop and verify a novel approach to quantum emulation of (1+1)d quantum link models, based on arrays of trapped quantum spins with long-range interactions." This final project report details the progress made under this award, as well as new research directions developed under this award.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electron paramagnetic resonance studies of slowly tumbling vanadyl spin probes in nematic liquid crystals

The purposes of this vanadyl spin probe study are threefold: (1) to establish when the breakdown of motionally narrowed formulas occurs; (2) to analyze the experimental vanadyl EPR line shapes by the stochastic Lioville method as developed by Polnaszek et al. (1973) for slow tumbling in an anisotropic liquid; and (3) to compare the vanadyl probe study results with those of Polnaszek and Freed (1975). Spectral EPR line shapes are simulated for experimental spectra of vanadyl acetylacetonate (VOAA) in nematic liquid crystal butyl p-(p-ethoxyphenoxycarbonyl) phenyl carbonate (BEPC) and Phase V of EM laboratories. It is shown that the use of typical vanadyl complexes as spin probes for nematic liquid crystals simplifies the theoretical analysis and the subsequent interpretation. Guidelines for the breakdown of motionally narrowed formulas are established. Both the slow tumbling aspects and the effects of non-Brownian rotation should be resolved in order to extract quantitative information about molecular ordering and rotational mobility.

Bruno, G. V.↗

Development of a beam ion velocity detector for the heavy ion beam probe

In an axisymmetric plasma, the conservation of canonical angular momentum constrains heavy ion beam probe (HIBP) trajectories such that measurement of the toroidal velocity component of secondary ions provides a localized determination of the poloidal flux at the volume where they originated. We have developed a prototype detector which is designed to determine the beam angle in one dimension through the detection of ion current landing on two parallel planes of detecting elements. A set of apertures creates a pattern of ion current on wires in the first plane and solid metal plates behind them; the relative amounts detected by the wires and plates determine the angle which beam ions enter the detector, which is used to infer the toroidal velocity component. The design evolved from a series of simulations within which we modeled ion beam velocity changes due to equilibrium and fluctuating magnetic fields, along with the ion beam profile and velocity dispersion, and studied how these and characteristics such as the size, cross section, and spacing of the detector elements affect performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗