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At least 847 records · Page 47

Probing Local Ionic Dynamics in Functional Oxides at the Nanoscale

A scanning probe microscopy (SPM) based technique for probing local ionic dynamics in electrochemically-active materials based on the first-order reversal curve current-voltage (FORC-IV) method is presented. FORC-IV imaging mode is applied to a Ca-substituted bismuth ferrite (Ca-BFO) system to separate the electronic and ionic phenomena in this material and visualize the spatial variability of these behaviors. The variable-temperature measurements further demonstrate the interplay between the thermally and electric-field-driven resistance changes in Ca-BFO. The FORC-IV is shown to be a simple, powerful and flexible method for studying electrochemical activity of materials at the nanoscale and, in conjunction with the Electrochemical Strain Microscopy, for differentiating ferroelectric and ionic behaviors.

Ca-BFO↗

Separation of gas mixtures by centrifugation

Magnetohydrodynamic (MHD) centrifuge utilizing electric currents and magnetic fields produces a magnetic force which develops supersonic rotational velocities in gas mixtures. Device is superior to ordinary centrifuges because rotation of gas mixture is produced by MHD force rather than mechanical means.

Park, C.↗

Methodology for simulation of unsteady flows to determine the time-dependent interference between stationary and moving boundaries

A new methodology is developed to simulate unsteady flows about prescribed and aerodynamically determined moving boundary problems. The method couples the fluid dynamics and rigid-body dynamics equations to capture the time-dependent interference between stationary and moving boundaries. The unsteady, compressible, inviscid (Euler) equations are solved on dynamic, unstructured grids by an explicit, finite-volume, upwind method. For efficiency, the grid adaptation is performed within a window around the moving object. The Eulerian equations of the rigid-body dynamics are solved by a Runge-Kutta method in a non-inertial frame of reference. The two-dimensional flow solver is validated by computing the flow past a sinusoidally-pitching airfoil and comparing these results with the experimental data. The overall methodology is used for two two-dimensional examples: the flow past an airfoil which is performing a three-degrees-of-freedom motion in a transonic freestream, and the free-fall of a store after separation from a wing-section. Then the unstructured mesh methodology is extended to three-dimensions to simulate unsteady flow past bodies in relative motion, where the trajectory is determined from the instantaneous aerodynamics. The flow solver and the adaptation scheme in three dimensions are validated by simulating the transonic, unsteady flow around a wing undergoing a forced, periodic, pitching motion, and comparing the results with the experimental data. To validate the trajectory code, the six-degrees-of-freedom motion of a store separating from a wing was computed using the experimentally determined force and moment fields, then comparing with an independently generated trajectory. Finally, the overall methodology was demonstrated by simulating the unsteady flowfield and the trajectory of a store dropped from a wing. The methodology, its computational cost notwithstanding, has proven to be accurate, automated, easy for dynamic gridding, and relatively efficient for the required man-hours.

Singh, Kamakhya Prasad↗

Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers

Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short-and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated between pyrophyllite (smectite prototype) layers we provide a detailed picture of the variation of interlayered water mobility accompanying smectite expansion. Subtle changes in hydrogen bond network structure cause significant changes in water mobility that is greater for stable hydration states and reduced for intermediate separations. By studying pyrophyllite with and without external water we reveal that long-range electrostatic forces apply a restraining effect upon interlayer water mobility. Our findings are relevant for broad range of confining nanostructures with walls thin enough to permit long-range interactions that could affect the mobility of confined solvent molecules and solute species.

58 GEOSCIENCES↗

Measurement and analysis of force-time outputs of pyrotechnic nuts

The dynamic loadings produced by two standard pyrotechnic nuts were compared with loadings produced by four recently developed low-shock nuts. The nuts were manufactured by separate contractors. Each nut was given a number designation, the number having no special significance. The results show that the use of the Hopkinson bar to measure force-time outputs of the nuts at stud and housing sides aided greatly in understanding the events occurring in the nuts. Acceleration data appear to be dependable, for the most part, but of more limited value. The low-shock designs show considerable improvement over the standard designs above 4,000 Hz when the results are plotted in shock spectrum form. They involve some penalties with regard to weight and cost.

Neubert, V. H.↗

Combining Experiments and Simulations of Extraction Kinetics and Thermodynamics in Advanced Separation Processes for Used Nuclear Fuel

This 3-year project was a collaboration between University of California Irvine (UC Irvine), Pacific Northwest National Laboratory (PNNL), Idaho National Laboratory (INL), Argonne National Laboratory (ANL) and with an international collaborator at ForschungZentrum Jülich (FZJ). The project was led from UC Irvine under the direction of Profs. Mikael Nilsson and Hung Nguyen. The leads at PNNL, INL, ANL and FZJ were Dr. Liem Dang, Dr. Peter Zalupski, Dr. Nathaniel Hoyt and Dr. Giuseppe Modolo, respectively. Involved in this project at UC Irvine were three full time PhD graduate students, Tro Babikian, Ted Yoo, and Quynh Vo, and one MS student, Alba Font Bosch. The overall objective of this project was to study how the kinetics and thermodynamics of metal ion extraction can be described by molecular dynamic (MD) simulations and how the simulations can be validated by experimental data. Furthermore, the project includes the applied separation by testing the extraction systems in a single stage annular centrifugal contactor and coupling the experimental data with computational fluid dynamic (CFD) simulations. Specific objectives of the proposed research were: Study and establish a rigorous connection between MD simulations based on polarizable force fields and extraction thermodynamic and kinetic data. Compare and validate CFD simulations of extraction processes for An/Ln separation using different sizes (and types) of annular centrifugal contactors. Provide a theoretical/simulation and experimental base for scale-up of batch-wise extraction to continuous contactors. We approached objective 1 and 2 in parallel. For objective 1 we started by studying a well established extraction system with a relatively simple extraction mechanism, namely tributyl phosphate. What we found was that well optimized simulations can inform experiments and new information on TBP behavior was presented in this project, as well be discussed below. The second objective proved a larger challenge and most of the efforts were devoted to experimental studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Pairwise interaction extended point-particle model for a random array of monodisperse spheres

This study introduces a new point-particle force model that attempts to account for the hydrodynamic influence of the neighbouring particles in an Eulerian–Lagrangian simulation. In previous point-particle models the force on a particle depends only on Reynolds number and mean volume fraction. Thus, as long as the mean local volume fraction is the same, the force on different particles will be estimated to be the same, even though the precise arrangement of neighbours can be vastly different. From direct numerical simulation (DNS) it has been observed that in a random arrangement of spheres that were distributed with uniform probability, the particle-to-particle variation in force can be as large as the mean drag. Since the Reynolds number and mean volume fraction of all the particles within the array are the same, the standard models fail to account for the significant particle-to-particle force variation within the random array. Here, we develop a model which can compute the drag and lateral forces on each particle by accounting for the precise location of a few surrounding neighbours. A pairwise interaction is assumed where the perturbation flow induced by each neighbour is considered separately, then the effects of all neighbours are linearly superposed to obtain the total perturbation. Faxén correction is used to quantify the force perturbation due to the presence of the neighbours. The single neighbour perturbations are mapped in the vicinity of a reference sphere and stored as libraries. We test the pairwise interaction extended point-particle (PIEP) model for random arrays at two different volume fractions of $\unicode[STIX]{x1D719}=0.1$ and 0.21 and Reynolds numbers in the range $16.5\leqslant Re\leqslant 170$ . The PIEP model predictions are compared against drag and lift forces obtained from the fully resolved DNS simulations performed using the immersed boundary method. Although not perfect, we observe the PIEP model prediction to correlate much better with the DNS results than the classical mean drag model prediction.

Mechanics↗

A phenomenological force model of Li-ion battery packs for enhanced performance and health management

A 1-D phenomenological force model of a Li-ion battery pack is proposed to enhance the control performance of Li-ion battery cells in pack conditions for efficient performance and health management. The force model accounts for multiple swelling sources under the operational environment of electric vehicles to predict swelling-induced forces in pack conditions, i.e. mechanically constrained. The proposed force model not only incorporates structural nonlinearities due to Li-ion intercalation swelling, but also separates the overall range of states of charge into three ranges to account for phase transitions. Additionally an approach to study cell-to-cell variations in pack conditions is proposed with serial and parallel combinations of linear and nonlinear stiffness, which account for battery cells and other components in the battery pack. The model is shown not only to accurately estimate the reaction force caused by swelling as a function of the state of charge, battery temperature and environmental temperature, but also to account for cell-to-cell variations due to temperature variations, SOC differences, and local degradation in a wide range of operational conditions of electric vehicles. Considering that the force model of Li-ion battery packs can account for many possible situations in actual operation, the proposed approach and model offer potential utility for the enhancement of current battery management systems and power management strategies.

25 ENERGY STORAGE↗

Accessing crystal–crystal interaction forces with oriented nanocrystal atomic force microscopy probes

Biominerals serve as crucial structures of living systems and play an important role for biochemical processes. Understanding their crystallization mechanisms is therefore central to many areas of biology, biogeoscience and biochemistry. Some biominerals, such as bone and dentin, are hierarchical nanocomposite structures constructed by sequentially added individual oriented nanocrystals. The driving forces that enable this oriented assembly are still poorly understood, with advances in understanding limited in part by the availability of techniques that can precisely measure the delicate interactions between nanocrystals, as a function of their separation distance and mutual orientation. Here we provide a novel and comprehensive protocol for i.) fabricating oriented single nanocrystal atomic force microscopy (AFM) probes using focus ion beam (FIB) milling - probes that are capable of accessing the nanoscale forces between oriented single-crystal faces, and ii.) performing oriented nanocrystal interaction force measurements using dynamic force spectroscopy (DFS) and environmental transmission electron microscopy (ETEM)-AFM techniquqes. These methods have recently led to seminal breakthroughs in force quantification for understanding oriented aggregation at the nanoscale. First, we detail two FIB milling based methods to fabricate AFM nanocrystal probes. One method requires careful pre-coating with a protective layer to avoid FIB damage to the face of interest, which is later chemically removed, and the other entails removal of the FIB damage layer with in situ polishing. We illustrate how to fabricate oriented nanocrystal force probes using commercial bulk crystals or nano/micro-crystals of calcite, zinc oxide, and rutile; the methods are fully transferrable to the apatites comprising bone minerals. The typical protocol for fabricating one AFM crystal probe takes 2-3 h. Finally, we describe how to measure interaction forces between nanocrystals in solution conditions of interest by performing AFM based DFS, or in the controlled environment of ETEM, using the resulting oriented nanocrystal probes. In addition, we illustrate how to quantify the direction-specific interaction forces for a given pair of interacting oriented nanocrystal faces, and how to relate this information generally to understanding crystallization by particle attachment.

Zhang, Xin (ORCID:000000032000858X)↗

GPS-Based Reduced Dynamic Orbit Determination Using Accelerometer Data

Currently two gravity field satellite missions, CHAMP and GRACE, are equipped with high sensitivity electrostatic accelerometers, measuring the non-conservative forces acting on the spacecraft in three orthogonal directions. During the gravity field recovery these measurements help to separate gravitational and non-gravitational contributions in the observed orbit perturbations. For precise orbit determination purposes all these missions have a dual-frequency GPS receiver on board. The reduced dynamic technique combines the dense and accurate GPS observations with physical models of the forces acting on the spacecraft, complemented by empirical accelerations, which are stochastic parameters adjusted in the orbit determination process. When the spacecraft carries an accelerometer, these measured accelerations can be used to replace the models of the non-conservative forces, such as air drag and solar radiation pressure. This approach is implemented in a batch least-squares estimator of the GPS High Precision Orbit Determination Software Tools (GHOST), developed at DLR/GSOC and DEOS. It is extensively tested with data of the CHAMP and GRACE satellites. As accelerometer observations typically can be affected by an unknown scale factor and bias in each measurement direction, they require calibration during processing. Therefore the estimated state vector is augmented with six parameters: a scale and bias factor for the three axes. In order to converge efficiently to a good solution, reasonable a priori values for the bias factor are necessary. These are calculated by combining the mean value of the accelerometer observations with the mean value of the non-conservative force models and empirical accelerations, estimated when using these models. When replacing the non-conservative force models with accelerometer observations and still estimating empirical accelerations, a good orbit precision is achieved. 100 days of GRACE B data processing results in a mean orbit fit of a few centimeters with respect to high-quality JPL reference orbits. This shows a slightly better consistency compared to the case when using force models. A purely dynamic orbit, without estimating empirical accelerations thus only adjusting six state parameters and the bias and scale factors, gives an orbit fit for the GRACE B test case below the decimeter level. The in orbit calibrated accelerometer observations can be used to validate the modelled accelerations and estimated empirical accelerations computed with the GHOST tools. In along track direction they show the best resemblance, with a mean correlation coefficient of 93% for the same period. In radial and normal direction the correlation is smaller. During days of high solar activity the benefit of using accelerometer observations is clearly visible. The observations during these days show fluctuations which the modelled and empirical accelerations can not follow.

VanHelleputte, Tom↗

Wind-tunnel investigation of effects of wing-leading-edge modifications on the high angle-of-attack characteristics of a T-tail low-wing general-aviation aircraft

Exploratory tests have been conducted in the NASA-Langley Research Center's 12-Foot Low-Speed wind Tunnel to evaluate the application of wing-leading-edge devices on the stall-departure and spin resistance characteristics of a 1/6-scale model of a T-tail general-aviation aircraft. The model was force tested with an internal strain-gauge balance to obtain aerodynamic data on the complete configuration and with a separate wing balance to obtain aerodynamic data on the outer portion of the wing. The addition of the outboard leading-edge droop eliminated the abrupt stall of the windtip and maintained or increased the resultant-force coefficient up to about alpha = 32 degrees. This change in slope of the resultant-force coefficient curve with angle of attack has been shown to be important for eliminating autorotation and for providing spin resistance.

White, E. R.↗

Understanding the Role of Order in Y‐Series Non‐Fullerene Solar Cells to Realize High Open‐Circuit Voltages

Abstract Non‐fullerene acceptors (NFAs) as used in state‐of‐the‐art organic solar cells feature highly crystalline layers that go along with low energetic disorder. Here, the crucial role of energetic disorder in blends of the donor polymer PM6 with two Y‐series NFAs, Y6, and N4 is studied. By performing temperature‐dependent charge transport and recombination studies, a consistent picture of the shape of the density of state distributions for free charges in the two blends is developed, allowing an analytical description of the dependence of the open‐circuit voltage V OC on temperature and illumination intensity. Disorder is found to influence the value of the V OC at room temperature, but also its progression with temperature. Here, the PM6:Y6 blend benefits substantially from its narrower state distributions. The analysis also shows that the energy of the equilibrated free charge population is well below the energy of the NFA singlet excitons for both blends and possibly below the energy of the populated charge transfer manifold, indicating a down‐hill driving force for free charge formation. It is concluded that energetic disorder of charge‐separated states has to be considered in the analysis of the photovoltaic properties, even for the more ordered PM6:Y6 blend.

36 MATERIALS SCIENCE↗

Level set topology optimization of structural problems with interface cohesion

Summary This paper presents a finite element topology optimization framework for the design of two‐phase structural systems considering contact and cohesion phenomena along the interface. The geometry of the material interface is described by an explicit level set method, and the structural response is predicted by the extended finite element method. In this work, the interface condition is described by a bilinear cohesive zone model on the basis of the traction‐separation constitutive relation. The non‐penetration condition in the presence of compressive interface forces is enforced by a stabilized Lagrange multiplier method. The mechanical model assumes a linear elastic isotropic material, infinitesimal strain theory, and a quasi‐static response. The optimization problem is solved by a nonlinear programming method, and the design sensitivities are computed by the adjoint method. The performance of the presented method is evaluated by 2D and 3D numerical examples. The results obtained from topology optimization reveal distinct design characteristics for the various interface phenomena considered. In addition, 3D examples demonstrate optimal geometries that cannot be fully captured by reduced dimensionality. The optimization framework presented is limited to two‐phase structural systems where the material interface is coincident in the undeformed configuration, and to structural responses that remain valid considering small strain kinematics. Copyright © 2017 John Wiley & Sons, Ltd.

Behrou, Reza↗

Studies on the Composite System of Bi-2212 Glass Ceramic and MgB{sub 2} Superconductors

The composites of glass ceramic Bi-2212 and MgB{sub 2} superconductors were prepared at ambient conditions. The transmission electron microscopy images of the composite samples illustrate the presence of glass ceramic inclusions in bulk MgB{sub 2}. Temperature-dependent magnetization of the composite samples shows two superconducting transitions: one at 80 K corresponding to the Bi-2212 phase and a second one at 39 K corresponding to the MgB{sub 2} phase, suggesting that the two superconducting phases are separated with clear boundaries. The critical current density (J{sub c}) and pinning force values are increased in composite systems by an order of magnitude compared to that of individual samples. The pinning mechanism in the composite sample is the same as in the matrix phase. Reduced field maxima (h{sub max}) are observed at 0.15 for composite samples. A low value of h{sub max} for composite samples indicates the random orientation of grain boundaries and repulsive pinning force in the composite samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Differential Heat of Adsorption and Isosteres

Heat of adsorption is a basic thermodynamic property extensively used not only for understanding thermal effects and heat management in industrial gas storage and separation processes but also for development and validation of adsorption models and materials force fields. Despite a long history of theoretical studies and a vast experimental literature, controversies often arise in the thermodynamic analysis of heat effects due to various assumptions used to describe gas adsorption and inconsistencies between direct calorimetric measurements and isosteric heat obtained from various adsorption isotherms. Here we present a rigorous theoretical procedure for predicting isosteric heat without any assumption about the geometry of porous adsorbents or operating conditions. Quantitative relations between the differential heat and various isosteres have been established with the grand-canonical Monte Carlo simulation for gas adsorption in amorphous as well as crystalline porous materials. The inconsistencies and practical issues with conventional methods for the analysis of the heat effect have been clarified in the context of the exact results for model systems. Via the resolution of a number of controversies about heat analysis, we hope that the new theoretical procedure will be adopted for both fundamental research and industrial applications of gas adsorption processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stable colloids in molten inorganic salts

A colloidal solution is a homogeneous dispersion of particles or droplets of one phase (solute) in a second, typically liquid, phase (solvent). Colloids are ubiquitous in biological, chemical and technological processes1, 2, homogenizing highly dissimilar constituents. To stabilize a colloidal system against coalescence and aggregation, the surface of each solute particle is engineered to impose repulsive forces strong enough to overpower van der Waals attraction and keep the particles separated from each other2. Electrostatic stabilization3, 4 of charged solutes works well in solvents with high dielectric constants, such as water (dielectric constant of 80). In contrast, colloidal stabilization in solvents with low polarity, such as hexane (dielectric constant of about 2), can be achieved by decorating the surface of each particle of the solute with molecules (surfactants) containing flexible, brush-like chains2, 5. Here we report a class of colloidal systems in which solute particles (including metals, semiconductors and magnetic materials) form stable colloids in various molten inorganic salts. The stability of such colloids cannot be explained by traditional electrostatic and steric mechanisms. Screening of many solute–solvent combinations shows that colloidal stability can be traced to the strength of chemical bonding at the solute–solvent interface. Theoretical analysis and molecular dynamics modelling suggest that a layer of surface-bound solvent ions produces long-ranged charge-density oscillations in the molten salt around solute particles, preventing their aggregation. Colloids composed of inorganic particles in inorganic melts offer opportunities for introducing colloidal techniques to solid-state science and engineering applications.

Zhang, Hao↗

Electron Modulational Instability in the Strong Turbulent Regime for an Electron Beam Propagating in a Background Plasma

We study collective processes for an electron beam propagating through a background plasma using simulations and analytical theory. A new regime where the instability of a Langmuir wave packet can grow locally much faster than ion frequency is clearly identified. The key feature of this new regime is an electron modulational instability that rapidly creates a local Langmuir wave packet, which in its turn produces local charge separation and strong ion density perturbations because of the action of the ponderomotive force, such that the beam-plasma wave interaction stops being resonant. Three evolution stages of the process and observed periodic burst features are discussed. In conclusion, different physical regimes in the plasma and beam parameter space are demonstrated for the first time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Magnetic fluid readily controlled in zero gravity environment

Colloid composed of finely ground iron oxide in a fluid such as heptane, is controlled and directed magnetically in a zero gravity environment. It will not separate on standing for long periods or after exposure to magnetic or centrifugal forces. Because of its low density and low viscosity, it is easily pumped.

Papell, S. S.↗