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At least 73 records · Page 4

Quantifying the atomistic free-volume morphology of materials with graph theory

Here, we introduce a new computational methodology for the identification and characterization of free volume within/around atomistic configurations. This scheme employs a three-stage workflow, by which spheres are iteratively grown inside of voxels, and ultimately converted to planar graphs, which are then characterized via a graph-based order parameter. Our approach is computationally efficient, physically intuitive, and universally transferable to any material system. Validation of our methodology is performed on several sets of materials problems: (1) classification of unique free volumes in various crystal phases, (2) autonomous detection and classification of complex surface defects during epitaxial growth simulations, (3) characterization of free volume defects in metals/alloys, and (4) quantification of the spatio-temporal behavior of nano-scale free volume morphologies as a function of both temperature and free-volume size. Our method accurately identifies and characterizes unique free volumes over a multitude of systems and length scales, indicating its potential for future use in understanding the relationship between free volume morphology and material properties under both static and dynamic conditions.

36 MATERIALS SCIENCE↗

Spaceflight alters microtubules and increases apoptosis in human lymphocytes (Jurkat)

Alteration in cytoskeletal organization appears to underlie mechanisms of gravity sensitivity in space-flown cells. Human T lymphoblastoid cells (Jurkat) were flown on the Space Shuttle to test the hypothesis that growth responsiveness is associated with microtubule anomalies and mediated by apoptosis. Cell growth was stimulated in microgravity by increasing serum concentration. After 4 and 48 h, cells filtered from medium were fixed with formalin. Post-flight, confocal microscopy revealed diffuse, shortened microtubules extending from poorly defined microtubule organizing centers (MTOCs). In comparable ground controls, discrete microtubule filaments radiated from organized MTOCs and branched toward the cell membrane. At 4 h, 30% of flown, compared to 17% of ground, cells showed DNA condensation characteristic of apoptosis. Time-dependent increase of the apoptosis-associated Fas/ APO-1 protein in static flown, but not the in-flight 1 g centrifuged or ground controls, confirmed microgravity-associated apoptosis. By 48 h, ground cultures had increased by 40%. Flown populations did not increase, though some cells were cycling and actively metabolizing glucose. We conclude that cytoskeletal alteration, growth retardation, and metabolic changes in space-flown lymphocytes are concomitant with increased apoptosis and time-dependent elevation of Fas/APO-1 protein. We suggest that reduced growth response in lymphocytes during spaceflight is linked to apoptosis.

STS-76 Shuttle Project↗

Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites

Ternary ABX 3 perovskites made of corner-sharing BX 6 octahedra have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups—halides and oxides—has not been fully developed. Indeed, unlike the case in simpler compounds having a single, robust repeated motif (“monomorphous”), certain cubic perovskites can manifest a non-thermal (= intrinsic) distribution of local motifs (“polymorphous networks”). Such static deformations can include positional degrees of freedom (e.g., atomic displacements and octahedral tilting) or magnetic moment degrees of freedom in paramagnets. Unlike thermal motion, such static distortions do not time-average to zero, being an expression of the intrinsic symmetry breaking preference of the chemical bonding. Here, the present study compares electronic structure features of oxide and halide perovskites starting from the static polymorphous distribution of motifs described by Density Functional Theory (DFT) minimization of the internal energy, continuing to finite temperature thermal disorder modeled via finite temperature DFT molecular dynamics. We find that (i) different oxide vs. halide ABX 3 compounds adopt different energy-lowering symmetry-breaking modes. The calculated pair distribution function (PDF) of SrTiO 3 from the first-principles agrees with recently measured PDF. (ii) In both oxides and halides, such static distortions lead to band gap blueshifts with respect to undistorted cubic Pm-3m structure. (iii) For oxide perovskites, high-temperature molecular dynamics simulations initiated from the statically distorted polymorphous structures reveal that the thermally-induced distortions can lead to a band gap redshift. (iv) In contrast, for cubic halide perovskite CsPbI 3 , both the intrinsic distortions and the thermal distortions contribute in tandem to band gap blueshift, the former, intrinsic effect being dominant. (v) In the oxide SrTiO 3 and CaTiO 3 (but not in halide) perovskites, octahedral tilting leads to the emergence of a distinct Γ–Γ direct band gap component as a secondary valley minimum to the well-known indirect R–Γ gap. Understanding such intrinsic vs. thermal effects on oxide vs. halide perovskites holds the potential for designing target electronic properties.

36 MATERIALS SCIENCE↗

Nonlinear Propagating Features in the Stratosphere of Jupiter Generated by the Impact of SL-9

Among the more intriguing features observed by HST after the impacts of the fragments of Shoemaker-Levy 9 were rings, encircling several of the impact sites, that expanded radially at constant velocities of order 450-500 m/s. One credible suggestion has been that the rings are stratospheric manifestations of linear gravity waves seated in the troposphere (Ingersoll and Kanamori, 1995). In this scenario the waves are made visible by a condensible material of unknown composition. Based on simulations of the comet impact by Zahnle and Mac Low (1995), we suggest an alternative hypothesis, namely that the rings are nonlinear stratospheric gravity waves which break and entrain impact debris material in the breaking wave front. The computations produce just such a feature, with the nonlinear breaking wave front in the stratosphere propagating radially away from the impact site with the correct speed. The computed ring of material is located in an altitude region where the static stability profile has a local maximum and therefore forms a waveguide. Because entrained impact debris forms the ring feature in the model, a condensate of some unknown composition is not required in order to view the wave front. However, there is one severe problem with the computed nonlinear wave: in contrast to a linear wave, it slows down. The computed feature stops within 1000 seconds, while the observed feature lasted at least 10,000 seconds. Since the nonlinear breaking wave front is a natural product of our impact simulations, we are now investigating the conditions that will enable the breaking wave front to propagate further, in accord with the observations. The results of these computations will be presented.

Young, R. E.↗

Condensation in hypersonic nitrogen wind tunnels

Experimental observations and a theoretical model for the onset and disappearance of condensation are given for hypersonic flows of pure nitrogen at M = 10, 14 and 18. Measurements include Pitot pressures, static pressures and laser light scattering experiments. These measurements coupled with a theoretical model indicate a substantial non-equilibrium supercooling of the vapor phase beyond the saturation line. Typical results are presented with implications for the design of hypersonic wind tunnel nozzles.

Lederer, Melissa A.↗

Benchmark of interfacial area concentration approaches for the two-fluid model in gas-dispersed condensing flow

Accurate predictions of interfacial area concentration (IAC) are required for closure of the condensation phase change term. The interfacial area transport equation (IATE) can dynamically predict interfacial area concentration and is increasingly being used in the benchmarking of phase change flows over static based correlations which require a flow regime map. For higher flow regimes, the two-group two-fluid IATE model can separately model the transport of spherical bubbles and cap/slug bubbles. Recently, a modified formulation of the one-group and two-group two-fluid model with interfacial area transport equation was proposed for gas-dispersed condensing flows. Three datasets have been used for validation consisting of condensing two-phase flow data in the unheated section of a vertical annulus with conditions spanning a range of pressures, inlet subcoolings and mass fluxes for benchmarking the various IAC approaches. For bubbly flows, the coupled void transport - IATE simulation results in good agreement in the predictions of the void fraction and the interfacial area concentration under nearly all sixty conditions. Considering the proposed two-group two-fluid IATE model formulation, the group-2 Nusselt number correlation is investigated to account for the appropriate heat transfer length scale for group-2 bubbles. Validation of the proposed two-group two-fluid model against the new dataset shows good agreement with experimental data with significant improvement over the one-group IATE model for conditions with substantial group-2 void fraction throughout the simulation domain.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Condenser Enclosure Vibration Isolation Mount Selection

A mini split cooling system will be used to maintain temperature requirements in a mobile secure transport system. While the split cooling system was designed to be used in static residential or commercial applications, it was selected for this transportation application due to a unique set of security requirements. However, the system’s ability maintain reliability and survive prolonged long-term shock and vibration is a significant concern. The mitigation strategy is to select vibration isolation mounts and perform lifetime shock and vibration testing to demonstrate survivability. The goal of this study is to generate a finite element model of the system and perform modal analysis to inform selection of vibration mounts to minimize the amount of vibrational energy transferred to the split cooling system. The scope of this report is limited to study of the condensing unit only, and geometric variation of the assembly will not be allowed.

42 ENGINEERING↗

Separation of volatile organic contaminants from water using a direct-contact dehumidifier: An experimental study and modeling

A packed-bed, direct-contact dehumidifier (PB-DCD) has been developed to selectively condense water from a gaseous mixture of organic contaminants. In this process, hot air is humidified by mixing with wastewater vapor in a static mixer and is dehumidified by subcooled fresh water passing through the PB-DCD in a counter-current configuration. The goal of this study is to understand the relationship between various operating parameters and how they affect separation of isopropyl alcohol (IPA) from the gaseous mixture with the purpose of expanding the investigation to other contaminants in the future. The process has been successfully used to separate IPA from wastewater. Different parameters including the concentration of IPA in water, feed temperature, air-to-vapor ratio, and cooling-water-to-vapor mass ratio, as well as residence time were examined to determine their influence on contaminant separation and clean water recovery rate. The Buckingham Pi theorem was applied to reduce the number of studying variables by generating non-dimensional groups. Experiments were performed to determine the relationship between the non-dimensional parameters and model mass transfer in the system. Mass transfer coefficients for multicomponent gaseous mixture condensation in a packed-bed direct contact condenser column are calculated and a modified correlation of mass transfer is developed. The parameters of the mass transfer model are obtained from operating conditions of the PB-DCD, stream conditions and thermodynamic properties. A modified Sherwood correlation is developed to predict IPA separation from a gaseous mixture consisting of air, water, and IPA. The modified Sherwood correlation is applied to successfully predict the Sherwood number with a mean absolute error equal to 6.6 %. According to the experimental results, the maximum IPA separation achieved was 76.3 %, which corresponds to a water recovery rate of 58.7 %.

42 ENGINEERING↗

Visualization and quantum control of light-accelerated condensates by terahertz multi-dimensional coherent spectroscopy

Abstract Characterizing and controlling high-order correlation of quantum systems is key for developing quantum devices and switching technologies. Although conventional static and ultrafast spectroscopy gives access to collective excitations characterizing quantum states, more exotic correlations cannot be easily separated from other contributions. Here we develop density matrix simulations to show that seventh-order-wave-mixing peaks with distinct temperature and field dependences in two-dimensional terahertz nonlinear spectra reveal light-induced correlations in non-equilibrium superconducting states. Above critical terahertz driving, these emerging peaks split from conventional peaks along the second axis introduced by pump-probe relative phase in two-dimensional frequency space. They are photo-generated by correlations between two-photon fluctuations and interacting quasi-particle and quasi-particle/Higgs superconductor excitations. By photo-inducing persistent symmetry breaking via light-wave propagation, we also demonstrate seventh-order-wave-mixing sensing of Higgs collective modes. Our theory suggests to use multi-dimensional spectroscopy for quantum sensing of light-driven superconductivity and paves a path for quantum operations by few-cycle-THz-periodic photocurrent modulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Pressure and velocity measurements in a three dimensional wall jet

A flat plate and a curved wall surface, intended to model a wing-flap combination in a high V/STOL configuration, were used to measure pressure and flow velocity in a freely expanding coflowing jet and a three dimensional wall jet. The effects of increasing the velocity ratio of the jet exit plane velocity to the free stream velocity were investigated. Velocity measurements were made using a two color laser Doppler velocimeter with a phase-locked loop processor. Fluctuating pressures were monitored with condenser-type microphones. Quantities measured include the width of the mixing region, the mean velocity field, turbulent intensities, and time scales. Wall and static pressure-velocity correlations and coherences are presented.

Catalano, G. D.↗

A Path to Improving Simulated Properties of Low Clouds over the Beaufort Sea using Airborne In Situ Observations of Subgrid-Scale Variability

Arctic low clouds influence the evolution of the Arctic system through their effects on radiative fluxes, boundary layer mixing, stability, turbulence, humidity, and precipitation. Unfortunately, atmospheric models and retrospective analysis (reanalysis) products struggle to accurately simulate the occurrence and properties of low clouds in the Arctic. One of the main reasons for this problem are the possible unrealistic assumptions that models/reanalyses make about the subgrid-scale (SGS) variability of meteorological properties, as well as the relationship between SGS variability and grid-scale (GS) cloud properties. We utilize cloud and thermodynamic data of low level (primarily) liquid clouds collected from two aircraft campaigns conducted over the Beaufort Sea to better understand and characterize this problem. Examining data from the September 2014 Arctic Radiation-IceBridge Sea and Ice Experiment (ARISE) airborne campaign reveals that GS cloud water variability is closely related with SGS distribution of total water (i.e. water vapor + cloud water). Multiple models/reanalyses use SGS supersaturated total water (relative to GS saturation) as a threshold for partitioning available water for condensation, and indeed we find significant correlation between GS cloud water and SGS supersaturation. However, we also find that the assumption of a static threshold of 100% saturation to be unrealistic. Empirical calculations from the ARISE data show a large sensitivity of this threshold to GS relative humidity, and so a microphysical parameterization allowing the threshold to vary according to GS thermodynamic properties may result in more realistic GS cloud water values. Finally, to determine how sensitive the ARISE-derived results are to that particular campaign, we include additional data from the First International Satellite Cloud Climatology Project (ISCCP) Regional Experiment (FIRE)–Arctic Cloud Experiment (ACE) conducted in 1998. The inclusion of the second dataset will help with demonstrating the robustness of the results and their utility in improving the representation of Arctic clouds in models and reanalyses.

J Brant Dodson↗

Improved Optical Techniques for Studying Sonic and Supersonic Injection into MACH-3 Flow. Video Supplement E-10853-V

This video supplements a report examining optical techniques for studying sonic and supersonic injection into MACH-3 flow The study used an injection-seeded, frequency doubled ND:YAG pulsed laser to illuminate a transverse section of the injectant plume. Rayleigh scattered light was passed through an iodine absorption cell to suppress stray laser light and was imaged onto a cooled CCD camera. The scattering was based on condensation of water vapor in the injectant flow. High speed shadowgraph flow visualization images were obtained with several video camera systems. Roof and floor static pressure data are presented several ways for the three configurations of injection designs with and without helium and/or air injection into Mach 3 flow.

Buggele, A. E.↗

Dry Printing Pure Copper with High Conductivity and Adhesion for Flexible Electronics

Additive manufacturing of functional devices on various rigid and flexible substrates is rising rapidly due to their design flexibility, rapid manufacturing, and lower cost. Current printing technologies are ink-based and focused on printing silver (Ag) as conductive lines due to its matured ink formulation process, low sintering temperature, ease of printing, and low oxidation rate. However, Ag is the 68th most abundant element on Earth, while copper (Cu) is the 25th, making it much cheaper (>100×) while having a comparable conductivity to Ag. Therefore, printing Cu has become technologically and economically more attractive than Ag. Nevertheless, Cu printing is still a significant challenge in ink-based printing methods due to the higher sintering temperature relative to the glass-transition temperature of most flexible substrates, the higher oxidation rate, the challenging ink formulation process, and ink stability concerns. Here, we demonstrate printing highly conductive Cu on flexible polyimide substrates using a dry printing technique. Cu nanoparticles (~3–30 nm) are generated by on-demand laser ablation of a solid Cu target inside the printer head and under argon background gas. These Cu nanoparticles are then transported through a nozzle and onto the substrate, where they are laser-sintered in real time. The argon gas plays three critical roles in laser plume condensation for nanoparticle generation, transport, and sheath gas to avoid oxidation during sintering. The sintered nanoparticles thus show high electrical conductivity and mechanical stability under static and cyclic tests. Our dry printing technique can potentially revolutionize how electronic devices and sensors are additively manufactured for earth and space applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A diagnostic study of the forcing of the Ferrel cell by eddies, with latent heat effects included

A diagnostic study of the forcing of the Ferrel cell by eddy fluxes in the Northern Hemisphere is carried out. The quasi-geostrophic omega equation, and Oort and Rasmusson's (1971) data set, are used. The effects of condensation associated with the large scale motions are introduced to the omega equation by using the quasi-geostrophic moisture conservation equation. Thus, the dry static stability is replaced by a moist static stability, and the forcing of the Ferrel cell by eddy latent heat fluxes as well as sensible heat and momentum fluxes is included. Both effects tend to enhance the forcing of the Ferrel cell. The numerical analysis indicates that the effects are small in January, but in July the maximum vertical velocities are enhanced by about 30 percent.

Salustri, G.↗

Field-Dependent Ionic Conductivities from Generalized Fluctuation-Dissipation Relations

We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing ionic strength with implicit solvent conditions and molten salts. These calculations are aided by a novel nonequilibrium statistical reweighting scheme that allows for the conductivity to be computed as a continuous function of the applied field. In strong electrolytes, we find the fluctuations of the ionic current are Gaussian, and subsequently, the conductivity is constant with applied field. In weaker electrolytes and molten salts, we find the fluctuations of the ionic current are strongly non-Gaussian, and the conductivity increases with applied field. Furthermore, this nonlinear behavior, known phenomenologically for dilute electrolytes as the Onsager-Wien effect, is general and results from the suppression of ionic correlations at large applied fields, as we elucidate through both dynamic and static correlations within nonequilibrium steady states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Suppressed Fluctuations as the Origin of the Static Magnetic Order in Strained Sr 2 RuO 4

Combining first-principles density-functional calculations and Moriya's self-consistent renormalization theory, we explain the recently reported counterintuitive appearance of an ordered magnetic state in uniaxially strained Sr 2 RuO 4 beyond the Lifshitz transition. We show that strain weakens the quantum spin fluctuations, which destroy the static order, more strongly than the tendency to magnetism. Furthermore, a different rate of decrease of the spin fluctuations vs magnetic stabilization energy promotes the onset of a static magnetic order beyond a critical strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗