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At least 1,045 records · Page 58

Temperature-Dependent Constrained Diffusion of Micro-Confined Alkylimidazolium Chloride Ionic Liquids

Alkylimidazolium chloride ionic liquids (ILs) have many uses in a variety of separation systems, including micro-confined separation systems. To understand the separation mechanism in these systems, the diffusion properties of analytes in ILs under relevant operating conditions, including micro-confinement dimension and temperature, should be known. For example, separation efficiencies for various IL-based microextraction techniques are dependent on the sample volume and temperature. Temperature-dependent (20–100 °C) fluorescence recovery after photobleaching (FRAP) was utilized to determine the diffusion properties of a zwitterionic, hydrophilic dye, ATTO 647, in alkylimidazolium chloride ILs in micro-confined geometries. These micro-confined geometries were generated by sandwiching the IL between glass substrates that were separated by ~1 to 100 μm. From the measured temperature-dependent FRAP data, we note alkyl chain length-, thickness-, and temperature-dependent diffusion coefficients, with values ranging from 0.021 to 46 μm 2 /s. Deviations from Brownian diffusion are observed at lower temperatures and increasingly less so at elevated temperatures; the differences are attributed to alterations in intermolecular interactions that reduce temperature-dependent nanoscale structural heterogeneities. Furthermore, the temperature- and thickness-dependent data provide a useful foundation for efficient design of micro-confined IL separation systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Study on impact of Cr and Mo on diffusion of H in 2.25Cr1Mo steel using first-principle calculations

Chrome-molybdenum steel (2.25Cr1Mo steel) is one of the main materials of a steam generator (SG) in high-temperature reactor-pebblebed modules (HTR-PM). It is essential to analyze the source term of tritium in this material, because the behavior of tritium in a SG is important for performing source term analysis in normal and accident conditions. In this article, the diffusion behavior of H atom in 2.25Cr1Mo steel was calculated to estimate the diffusivity of tritium using first-principles density functional theory. To develop and simplify the model of hydrogen diffusion in 2.25Cr1Mo steel, the impact of Cr and Mo on the diffusion of hydrogen in bcc-Fe were first calculated, all the possible diffusion paths were considered, and the minimum energy path was obtained. The diffusion activation energy and pre-exponential factor of the diffusion coefficient were obtained from Vienna Ab initio Simulation Package combined with the climbing image-nudged elastic band method. Here the results indicate that the minimum energy path for the impurity H atom is from one tetrahedral interstitial site to an adjacent tetrahedral interstitial site. The function of the diffusion coefficient of H in 2.25Cr1Mo steel with temperature T can be expressed as D = 1.486 X 10 -7 x ($\frac{-16.350kJ/mol}{RT}$) (M2/s). The diffusion coefficient of our calculation and some of the previous experiments have an excellent quantitative agreement, which indicates the reliability of our crystalline model and the practicability of the present theoretical approach. More importantly, the computational results in this work can be treated as a good screening method to collect reasonable experimental data, which will provide a good reference for tritium source term evaluation in the SG of the HTR-PM.

36 MATERIALS SCIENCE↗

On collisional diffusion in a stochastic magnetic field

The effect of particle collisions on the transport in a stochastic magnetic field in tokamaks is investigated. The model of resonant magnetic perturbations generated by external coils at the plasma edge is used for the stochastic magnetic field. The particle collisions are simulated by a random walk process along the magnetic field lines and the jumps across the field lines at the collision instants. The dependencies of the local diffusion coefficients on the mean free path λ{sub mfp}, the diffusion coefficients of field lines D{sub FL}, and the collisional diffusion coefficients, χ{sub ⊥} are studied. Based on these numerical data and the heuristic arguments, the empirical formula, D{sub r}=χ{sub ⊥}+v{sub ||}D{sub FL}/(1+L{sub c}/λ{sub mfp}), for the local diffusion coefficient is proposed, where L{sub c} is the characteristic length of order of the connection length l{sub c}=πqR{sub 0}, q is the safety factor, R{sub 0} is the major radius. The formula quite well describes the results of numerical simulations. In the limiting cases, the formula describes the Rechester-Rosenbluth and Laval scalings.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Numerical study of the spectrum of broadband electrostatic noise in the magnetotail

A numerical study of the spectrum of broadband electrostatic noise (BEN) generated by ion beams in the plasma sheet boundary layer (PSBL) is presented, in which two cases are analyzed. The first case is concerned with a single hot-electron species. In the second case, a second population of cold electrons (arising from diffusion from the lobe into the PSBL) is introduced. The presence of the second electron component in the dispersion relation for generating BEN was found to significantly increase the upper frequency range of the unstable spectrum, enhancing the associated growth rates. It is shown that ion beam instabilities can explain most major features of the observed BEN spectrum. The results explain the gradual rise in the upper frequency range of BEN as a spacecraft approaches the plasma sheet from the lobe, and the sudden jump in that frequency up to near the plasma frequency upon crossing the PSBL.

Grabbe, Crockett L.↗

A First-Passage Kinetic Monte Carlo method for reaction–drift–diffusion processes

Stochastic reaction–diffusion models are now a popular tool for studying physical systems in which both the explicit diffusion of molecules and noise in the chemical reaction process play important roles. The Smoluchowski diffusion-limited reaction model (SDLR) is one of several that have been used to study biological systems. Exact realizations of the underlying stochastic processes described by the SDLR model can be generated by the recently proposed First-Passage Kinetic Monte Carlo (FPKMC) method. This exactness relies on sampling analytical solutions to one and two-body diffusion equations in simplified protective domains. In this work we extend the FPKMC to allow for drift arising from fixed, background potentials. As the corresponding Fokker–Planck equations that describe the motion of each molecule can no longer be solved analytically, we develop a hybrid method that discretizes the protective domains. The discretization is chosen so that the drift–diffusion of each molecule within its protective domain is approximated by a continuous-time random walk on a lattice. New lattices are defined dynamically as the protective domains are updated, hence we will refer to our method as Dynamic Lattice FPKMC or DL-FPKMC. We focus primarily on the one-dimensional case in this manuscript, and demonstrate the numerical convergence and accuracy of our method in this case for both smooth and discontinuous potentials. We also present applications of our method, which illustrate the impact of drift on reaction kinetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Lithium‐Containing Hybrid SEI Layer Enabling High Mass Loading and Anode‐Less Sodium Metal Batteries

The continuous rupturing and rebuilding of unstable solid electrolyte interphase (SEI) layer during cycling would block Na + diffusion and induce Na dendrite formation, ultimately limiting the practical application of high-energy-density sodium metal batteries. Herein, a hybrid SEI layer containing Li-species is dexterously constructed on the surface of sodium metal anode. Li-containing inorganic components (Li 3 N, LiF, and Li 2 CO 3 ) are introduced to stabilize the Na/electrolyte interface and enhance the mechanical and diffusion kinetic properties of the SEI layer, which can reduce the side reactions and gas generation, regulate Na + flux during cycling and promote rapid Na + migration for uniform dendrite-free Na deposition. As a result, the constructed Na symmetric cells achieve low overpotential and long cycle life of 5900, 1800, and 500 h at current densities of 3, 10, and 30 mA cm −2 , respectively. Furthermore, the full cells paired with the Na₃V₂(PO₄)₃ cathode demonstrate high specific capacity and excellent cycle stability, even at an ultra-high cathode loading of 39.3 mg cm −2 and a low N/P ratio (negative/positive electrode capacity ratio of 1.21).

Diffusion kinetic↗

Direct numerical simulation of a turbulent methane/air flame impinged by a sub-breakdown electric field

Here, the effects of an external electric field on a turbulent methane/air diffusion flame are analyzed in this work using direct numerical simulations. The analyzed configuration consists of a temporally evolving mixing layer of air and a mixture of methane and nitrogen at 1 atm that is impinged by an electric field in the direction normal to the mean mixing plane. The combustion and chemi-ionization reactions involved in the flow are modeled using finite-rate chemistry and a reduced reaction scheme consisting of 26 species and 134 reactions. The mass diffusion and ion-wind effects are modeled using a detailed description of the diffusion coefficients and electric mobilities based on kinetic theory. The presented calculations show that the turbulence generated within the mixing layer is mostly unaffected by the applied electric field for the configuration under exam. In fact, the electric body force is developed away from the mixing region where the flow is uniform. Conversely, the turbulence is able to introduce very high intermittency in the electrically charged species concentration and, consequently, in the electric body force. Such intermittency will constitute a challenge in the future formulation of combustion models that take into account ion-wind effects.

09 BIOMASS FUELS↗

Conceptual Design Study of a Closed Brayton Cycle Turbogenerator for Space Power Thermal-To-Electric Conversion System

A conceptual design study was completed for a 360 kW Helium-Xenon closed Brayton cycle turbogenerator. The selected configuration is comprised of a single-shaft gas turbine engine coupled directly to a high-speed generator. The engine turbomachinery includes a 2.5:1 pressure ratio compression system with an inlet corrected flow of 0.44 kg/sec. The single centrifugal stage impeller discharges into a scroll via a vaned diffuser. The scroll routes the air into the cold side sector of the recuperator. The hot gas exits a nuclear reactor radiator at 1300 K and enters the turbine via a single-vaned scroll. The hot gases are expanded through the turbine and then diffused before entering the hot side sector of the recuperator. The single shaft design is supported by air bearings. The high efficiency shaft mounted permanent magnet generator produces an output of 370 kW at a speed of 60,000 rpm. The total weight of the turbogenerator is estimated to be only 123 kg (less than 5% of the total power plant) and has a volume of approximately 0.11 cubic meters. This turbogenerator is a key element in achieving the 40 to 45% overall power plant thermal efficiency.

Hansen, Jeff L.↗

Dispersive waves in a seeded MHD generator.

The equations giving the response of a slightly ionized plasma with monatomic components to sinusoidal perturbations have been formulated. Included in the model equations were the electron Hall effect, electron thermal diffusion, radiation, and electron-atom rate processes. Plasma conditions were limited to those where viscous effects, the induced magnetic field, ion slip, and atom-atom inelastic processes can be neglected. Presented are results of numerical calculations for MHD generators with a working fluid of potassium seeded argon.

Harstad, K. G.↗

Diffusion-assisted selective dynamical recoupling: A new approach to measure background gradients in magnetic resonance

Dynamical decoupling, a generalization of the original NMR spin-echo sequence, is becoming increasingly relevant as a tool for reducing decoherence in quantum systems. Such sequences apply non-equidistant refocusing pulses for optimizing the coupling between systems, and environmental fluctuations characterized by a given noise spectrum. One such sequence, dubbed Selective Dynamical Recoupling (SDR) [P. E. S. Smith, G. Bensky, G. A. Álvarez, G. Kurizki, and L. Frydman, Proc. Natl. Acad. Sci. 109, 5958 (2012)], allows one to coherently reintroduce diffusion decoherence effects driven by fluctuations arising from restricted molecular diffusion [G. A. Álvarez, N. Shemesh, and L. Frydman, Phys. Rev. Lett. 111, 080404 (2013)]. The fully-refocused, constant-time, and constant-number-of-pulses nature of SDR also allows one to filter out “intrinsic” T{sub 1} and T{sub 2} weightings, as well as pulse errors acting as additional sources of decoherence. This article explores such features when the fluctuations are now driven by unrestricted molecular diffusion. In particular, we show that diffusion-driven SDR can be exploited to investigate the decoherence arising from the frequency fluctuations imposed by internal gradients. As a result, SDR presents a unique way of probing and characterizing these internal magnetic fields, given an a priori known free diffusion coefficient. This has important implications in studies of structured systems, including porous media and live tissues, where the internal gradients may serve as fingerprints for the system's composition or structure. The principles of this method, along with full analytical solutions for the unrestricted diffusion-driven modulation of the SDR signal, are presented. The potential of this approach is demonstrated with the generation of a novel source of MRI contrast, based on the background gradients active in an ex vivo mouse brain. Additional features and limitations of this new method are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reflector modelling of small high leakage cores making use of multi-group nodal equivalence theory

This research focuses on modelling reflectors in typical material testing reactors (MTRs). Equivalence theory is used to homogenise and collapse detailed transport solutions to generate equivalent nodal parameters and albedo boundary conditions for reflectors, for subsequent use in full core nodal diffusion codes. This approach to reflector modelling has been shown to be accurate for two-group large commercial light water reactor (LWR) analysis, but has not been investigated for MTRs. MTRs are smaller, with much larger leakage, environment sensitivity and multi-group spectrum dependencies than LWRs. This study aims to determine if this approach to reflector modelling is an accurate and plausible homogenisation technique for the modelling of small MTR cores. The successful implementation will result in simplified core models, better accuracy and improved efficiency of computer simulations. Codes used in this study include SCALE 6.1, OSCAR-4 and EQUIVA (the last two codes are developed and used at Necsa). The results show a five times reduction in calculational time for the proposed reduced reactor model compared to the traditional explicit model. The calculated equivalent parameters however show some sensitivity to the environment used to generate them. Differences in the results compared to the current explicit model, require more careful investigation including comparisons with a reference result, before its implementation can be recommended. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Stereo Imaging Velocimetry of Mixing Driven by Buoyancy Induced Flow Fields

Mixing of two fluids generated by steady and particularly g-jitter acceleration is fundamental towards the understanding of transport phenomena in a microgravity environment. We propose to carry out flight and ground-based experiments to quantify flow fields due to g-jitter type of accelerations using Stereo Imaging Velocimetry (SIV), and measure the concentration field using laser fluorescence. The understanding of the effects of g-jitter on transport phenomena is of great practical interest to the microgravity community and impacts the design of experiments for the Space Shuttle as well as the International Space Station. The aim of our proposed research is to provide quantitative data to the community on the effects of g-jitter on flow fields due to mixing induced by buoyancy forces. The fundamental phenomenon of mixing occurs in a broad range of materials processing encompassing the growth of opto-electronic materials and semiconductors, (by directional freezing and physical vapor transport), to solution and protein crystal growth. In materials processing of these systems, crystal homogeneity, which is affected by the solutal field distribution, is one of the major issues. The understanding of fluid mixing driven by buoyancy forces, besides its importance as a topic in fundamental science, can contribute towards the understanding of how solutal fields behave under various body forces. The body forces of interest are steady acceleration and g-jitter acceleration as in a Space Shuttle environment or the International Space Station. Since control of the body force is important, the flight experiment will be carried out on a tunable microgravity vibration isolation mount, which will permit us to precisely input the desired forcing function to simulate a range of body forces. To that end, we propose to design a flight experiment that can only be carried out under microgravity conditions to fully exploit the effects of various body forces on fluid mixing. Recent flight experiments, by the P.I. through collaboration with the Canadian Space Agency (STS-85, August 1997), aimed at determining the stability of the interface between two miscible liquids inside an enclosure show that a long liquid column (5 cm) under microgravity isolation conditions can be stable, i.e. the interface remains sharp and vertical over a short time scale; thus transport occurs by molecular mass diffusion. On the other hand, when the two liquids were excited from a controlled vibration source (Microgravity Vibration Isolation Mount) two to four mode large amplitude quasi-stationary waves were observed. The data was limited to CCD recording of the dynamics of the interface between the two fluids. We propose to carry out flight experiments to quantify the dynamics of the flow field using Stereo Imaging Velocimetry and measure the concentration field using laser fluorescence. The results will serve as a basis to understand effects of g-jitter on transport phenomena, in this case mass diffusion. As the measurement of the kinematics of the flow field will shed light on the instability mechanism. The research will allow measurement of the flow field in microgravity environment to prove two hypotheses: (1) Maxwell's hypothesis: finite convection always exists in diffusing systems, and (2) Quasi-stationary waves inside a bounded enclosure in a microgravity environment is generated by Kelvin-Helmholtz instability; resonance of the interface which produces incipient mixing is due to Rayleigh-Taylor instability. The first hypothesis can be used as a benchmark experiment to illustrate diffusive mixing. The second hypothesis will lead to the understanding of g-jitter effects on buoyancy driven flow fields which occur in many situations involving materials processing, and other basic fluid physics phenomena. In addition, the second hypothesis will also provide insight in how Rayleigh-Taylor and Kelvin-Helmholtz instabilities propagate concentration fronts during mixing. Measurement of the flow field using SIV is important because it is the flow field which causes instability at the interface between the two fluids. Mixing driven by buoyancy induced flow fields will be addressed both experimentally and computationally. The experimental effort will address the kinematics of mixing: stretching, transport and chaos. Quantification of the mechanisms of mixing will consists of measuring the flow field using the SIV system at Glenn and capturing the dynamics of the interface, to measure mass transport, using a CCD camera. These experiments will be carried out within the framework of Earth's gravity and g-jitter microgravity acceleration as in a Space Shuttle environment or the International Space Station. The g-jitter will be induced and controlled using a tunable vibration isolation platform to isolate against vibration as well as input periodic and random vibration to the system. The parametric range of the microgravity experiment will be extended from the experiments on STS-85 to investigate higher mode quasi-stationary waves (8 to 12), as well as resonance regions which leads to chaos and turbulence. Ground-based experiments will focus on effects of vibration on stably stratified fluid layers in order to scale for possible scenarios in a microgravity environment. These vibrations will be subjected perpendicular to the concentration field on the ground since the parallel case can only be carried out in a microgravity environment. The concept of dynamical similarity will be applied to tune the experiments as closely as possible to a Space Shuttle environment or the International Space Station. The computational effort will take advantage of the Computational Laboratory at Glenn to corroborate the experimental findings with predictions of the dynamics of the flow field using the codes FLUENT (finite difference based) and FIDAP (finite element based). We will investigate two important cases, single-fluid model to address dilute systems with negligible jump in viscosity and the more general two-fluid model which accounts for finite jump in viscosity. Apart from its microgravity relevance, this experiment is well suited to study dynamics in nonlinear systems.

Duval, W. M. B.↗

Evolution of Quantum Entanglement in Open Systems

In the framework of the theory of open systems based on completely positive quantum dynamical semigroups, we give a description of the continuous-variable entanglement for a system consisting of two uncoupled harmonic oscillators interacting with a thermal environment. Using Peres-Simon necessary sufficient criterion for separability of two-mode Gaussian states, we show that for some values of diffusion coefficient, dissipation constant and temperature of the environment, the state keeps for all times its initial type: separable or entangled. In other cases, entanglement generation, entanglement sudden death or a periodic collapse revival of entanglement take place.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Investigation B: Laminar confined coaxial entrance flow with heat generation

The results of a parametric study on the entrance flow region in a gas core nuclear reactor are presented. The physical system is modeled as laminar confined, coaxial flow with heat generation in the inner fluid. The governing equations include the boundary layer approximations and the assumptions of only radial radiative transport of energy represented as an energy diffusion term. The Von Mises transformation and a zeta transformation are used to transform the equations into nonlinear nonhomogeneous convective-diffusion equations. A unique combination of forward and backward difference equations which yields accurate results at moderate computational times, is used in the numerical method. Results show that the rapidly accelerating, heat generating inner stream actually shrinks in radius as it expands axially.

Bobba, G. K. M.↗

A Codesign Framework for Online Data Analysis and Reduction

In this paper we discuss our design of a toolset for automating performance studies of composed HPC applications that perform online data reduction and analysis. We describe Cheetah, a new framework for performing parametric studies on coupled applications. Cheetah facilitates understanding the impact of various factors such as process placement, synchronicity of algorithms, and storage vs. compute requirements for online analysis of large data. Ultimately, we aim to create a catalog of performance results that can help scientists understand tradeoffs when designing next-generation simulations that make use of online processing techniques. We illustrate the design choices of Cheetah by using a reaction-diffusion simulation (Gray-Scott) paired with an analysis application to demonstrate initial results of fine-grained process placement on Summit, a pre-exascale supercomputer at Oak Ridge National Laboratory.

Mehta, Kshitij↗

Improved dispensing targets for ion beam particle generators

Beam impinges on palladium-silver tube, which is target, and heats impinged surface causing local hot spot. Contained gas diffuses through hot spot to meet incoming beam and produce desired particles. When beam is turned off, target spot cools and stops dispensing contained gas.

Miller, C. G.↗

Diffusive separation of binary mixtures of CO2-H2 in a sonic-orifice expansion

The separation of binary gas mixtures of carbon dioxide and hydrogen in sonic-orifice-generated free jets is investigated over a source Reynolds number range of 100 to 3000 using the well-known electron beam fluorescence technique. The lighter species, hydrogen, is chosen as the minor species in order to examine the extent of the validity of Sherman's first-order diffusive separation theory for large separation. The diffusive separation of mixtures containing approximately 2, 5, and 20 percent hydrogen in carbon dioxide is investigated by experimentally determining the relative number densities of the two species as a function of centerline axial distance within the free jets. Sherman's diffusive separation theory is applied to the jets using axial Mach number profiles which were a combination of experimental and analytical results for gamma = 1.40 expansions. The gamma = 1.40 expansion is shown to approximate the CO2-H2 expansion quite well, and the calculated separation agrees remarkably well with the experimentally determined values.

Mccay, T. D.↗

Deblending galaxy superpositions with branched generative adversarial networks

Abstract Near-future large galaxy surveys will encounter blended galaxy images at a fraction of up to 50 per cent in the densest regions of the Universe. Current deblending techniques may segment the foreground galaxy while leaving missing pixel intensities in the background galaxy flux. The problem is compounded by the diffuse nature of galaxies in their outer regions, making segmentation significantly more difficult than in traditional object segmentation applications. We propose a novel branched generative adversarial network to deblend overlapping galaxies, where the two branches produce images of the two deblended galaxies. We show that generative models are a powerful engine for deblending given their innate ability to infill missing pixel values occluded by the superposition. We maintain high peak signal-to-noise ratio and structural similarity scores with respect to ground truth images upon deblending. Our model also predicts near-instantaneously, making it a natural choice for the immense quantities of data soon to be created by large surveys such as Large Synoptic Survey Telescope, Euclid, and Wide-Field Infrared Survey Telescope.

Reiman, David M.↗