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At least 505 records · Page 28

Analytical model for the effects of wetting on thermal boundary conductance across solid/classical liquid interfaces

We develop an analytical model for the thermal boundary conductance between a solid and a liquid. By infusing recent developments in the phonon theory of liquid thermodynamics with diffuse mismatch theory, we derive a closed form model that can predict the effects of wetting on the thermal boundary conductance across an interface between a solid and a classical liquid. We account for the complete wetting (hydrophilicity), or lack thereof (hydrophobicity), of the liquid to the solid by considering varying contributions of transverse mode interactions between the solid and liquid interfacial layers; this transverse coupling relationship is determined with local density of states calculations from molecular dynamics simulations between Lennard-Jones solids and a liquids with different interfacial interaction energies. We present example calculations for the thermal boundary conductance between both hydrophobic and hydrophilic interfaces of Al/water and Au/water, which show excellent agreement with measured values reported by Ge et al. [Z. Ge, D. G. Cahill, and P. V. Braun, Phys. Rev. Lett. 96, 186101 (2006)]. Our model does not require any fitting parameters and is appropriate to model heat flow across any planar interface between a solid and a classical liquid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thin Co/Ni-based bottom pinned spin-transfer torque magnetic random access memory stacks with high annealing tolerance

Spin-transfer torque magnetic random access memory (STT-MRAM) is considered as a replacement for next generation embedded and stand-alone memory applications. One of the main challenges in the STT-MRAM stack development is the compatibility of the stack with CMOS process flows in which thermal budgets up to 400 °C are applied. In this letter, we report on a perpendicularly magnetized MgO-based tunnel junction (p-MTJ) on a thin Co/Ni perpendicular synthetic antiferromagnetic layer with high annealing tolerance. Tunnel magneto resistance (TMR) loss after annealing occurs when the reference layer loses its perpendicular magnetic anisotropy due to reduction of the CoFeB/MgO interfacial anisotropy. A stable Co/Ni based p-MTJ stack with TMR values of 130% at resistance-area products of 9 Ω μm{sup 2} after 400 °C anneal is achieved via moment control of the Co/Ta/CoFeB reference layer. Thinning of the CoFeB polarizing layer down to 0.8 nm is the key enabler to achieve 400 °C compatibility with limited TMR loss. Thinning the Co below 0.6 nm leads to a loss of the antiferromagnetic interlayer exchange coupling strength through Ru. Insight into the thickness and moment engineering of the reference layer is displayed to obtain the best magnetic properties and high thermal stability for thin Co/Ni SAF-based STT-MRAM stacks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modified Invasion Percolation Models for Multiphase Processes

This project extends current understanding and modeling capabilities of pore-scale multiphase flow physics in porous media. High-resolution X-ray computed tomography imaging experiments are used to investigate structural and surface properties of the medium that influence immiscible displacement. Using experimental and computational tools, we investigate the impact of wetting characteristics, as well as radial and axial loading conditions, on the development of percolation pathways, residual phase trapping and fluid-fluid interfacial areas.

02 PETROLEUM↗

Improved refractory coatings

The adhesion, friction and wear properties of sputtered refractory coatings on substrates of materials that form stable nitrides are enhanced by placing each substrate directly below a titanium carbide target of a commercial radiofrequency diode apparatus in a vacuum chamber. Nitrogen is bled into the system through a nozzle resulting in a small partial pressure of about 0.5% to 2.5% during the first two minutes of deposition. The flow of nitrogen is then stopped, and the sputtering ambient is reduced to pure argon through a nozzle without interrupting the sputtering process. When nitrogen is deliberately introduced during the crucial interface formation, some of the titanium at the interface reacts to form titanium nitride while the metal of the substrate also forms the nitride. These two nitrides atomically mixed together in the interfacial region act to more strongly bond the growing titanium carbide coating as it forms on the substrate.

Brainard, W. A.↗

Refractory coatings and method of producing the same

The adhesion, friction, and wear properties of sputtered refractory coatings on substrates of materials that form stable nitrides is improved by placing each substrate directly below a titanium carbide target of a commercial radiofrequency diode apparatus in a vacuum chamber. Nitrogen is bled into the system through a nozzle resulting in a small partial pressure of about 0.5% to 2.5% during the first two minutes of deposition. The flow of nitrogen is then stopped, and the sputtering ambient is reduced to pure argon through a nozzle without interrupting the sputtering process. When nitrogen is deliberately introduced during the crucial interface formation, some of the titanium at the interface reacts to form titanium nitride while the metal of the substrate also forms the nitride. These two nitrides atomically mixed together in the interfacial region act to more strongly bond the growing titanium carbide coating as it forms on the substrate.

Brainard, W. A.↗

Adaptive multigrid domain decomposition solutions for viscous interacting flows

Several viscous incompressible flows with strong pressure interaction and/or axial flow reversal are considered with an adaptive multigrid domain decomposition procedure. Specific examples include the triple deck structure surrounding the trailing edge of a flat plate, the flow recirculation in a trough geometry, and the flow in a rearward facing step channel. For the latter case, there are multiple recirculation zones, of different character, for laminar and turbulent flow conditions. A pressure-based form of flux-vector splitting is applied to the Navier-Stokes equations, which are represented by an implicit lowest-order reduced Navier-Stokes (RNS) system and a purely diffusive, higher-order, deferred-corrector. A trapezoidal or box-like form of discretization insures that all mass conservation properties are satisfied at interfacial and outflow boundaries, even for this primitive-variable, non-staggered grid computation.

Rubin, Stanley G.↗

Synergizing Electron and Heat Flows in Photocatalyst for Direct Conversion of Captured CO 2

We report a ternary hybrid photocatalyst architecture with tailored interfaces that boost the utilization of solar energy for photochemical CO 2 reduction by synergizing electron and heat flows in the photocatalyst. The photocatalyst comprises cobalt phthalocyanine (CoPc) molecules assembled on multiwalled carbon nanotubes (CNTs) that are decorated with nearly monodispersed cadmium sulfide quantum dots (CdS QDs). The CdS QDs absorb visible light and generate electron-hole pairs. The CNTs rapidly transfer the photogenerated electrons from CdS to CoPc. The CoPc molecules then selectively reduce CO 2 to CO. Here, the interfacial dynamics and catalytic behavior are clearly revealed by time-resolved and in situ vibrational spectroscopies. In addition to serving as electron highways, the black body property of the CNT component can create local photothermal heating to activate amine-captured CO 2 , namely carbamates, for direct photochemical conversion without additional energy input.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Numerical modelling of the flow in the resin infusion process on the REV scale: A feasibility study

The resin infusion process (RIP) has developed as a low cost method for manufacturing large fibre reinforced plastic parts. However, the process still presents some challenges to industry with regards to reliability and repeatability, resulting in expensive and inefficient trial and error development. In this paper, we show the implementation of 2D numerical models for the RIP using the open source simulator DuMu{sup X}. The idea of this study is to present a model which accounts for the interfacial forces coming from the capillary pressure on the so-called representative elementary volume (REV) scale. The model is described in detail and three different test cases — a constant and a tensorial permeability as well as a preform/Balsa domain — are investigated. The results show that the developed model is very applicable for the RIP for manufacturing of composite parts. The idea behind this study is to test the developed model for later use in a real application, in which the preform medium has numerous layers with different material properties.

42 ENGINEERING↗

Effects of particle size and AQDS on the flow of electron equivalents between magnetite and aqueous Fe2+

Magnetite can occur naturally in nano- to micro-size regimes and widely coexists with aqueous Fe2+ (Fe2+ (aq)) in natural environments. However, the effects of magnetite particle size on its interaction with Fe2+ (aq) in anoxic subsurface environments, particularly with redox-active organics, remain unclear. In this study, the interactions of Fe2+ (aq) with magnetite particles of 12 nm versus 109 nm (Mag-12 vs. Mag-109), with/without anthraquinone- 2,6-disulfonate (AQDS), were studied based on equilibrium Fe2+ (aq) concentrations, kinetics of AQDS reduction, and structural versus surface-localized Fe(II)/Fe(III) ratios (xstru and xsurf) of magnetite. In the absence of AQDS, Mag-12 tends to release Fe2+ (aq) at pH 7 but sorb Fe2+ (aq) at pH 8, while Fe2+ (aq) uptake by Mag-109 is observed at both pH 7 and 8. The amounts of Fe2+ (aq) adsorbed per unit area of Mag-109 is higher than that of Mag-12, due to the higher electron-accepting capacity of Mag-109 that facilitates interfacial electron transfer (IET) from surfaceassociated Fe(II) to structural Fe(III). The increases of xstru and xsurf in Mag-109 after reaction with Fe2+ (aq) at pH 7 and 8 suggest Fe2+ (aq) incorporation or electron injection into the structure of Mag-109. The presence of AQDS promotes Fe2+ (aq) uptake by both Mag-12 and Mag-109. However, AQDS reduction by Fe2+-amended Mag-12 results in the decrease of xstru and inhibits Fe2+ (aq) incorporation or electron injection into the structure. On the contrary, the increase of xstru observed in Fe2+-amended Mag-109 after reaction with AQDS suggests that Fe2+ (aq) incorporation or electron injection into the surface structure and then consequently into the interiors is more favorable for magnetite with larger particle sizes. The different flow directions of electron equivalents across the solid-solution interfaces can be attributed to the relatively higher electron-accepting capacity, i.e. redox potential, of Mag-109 than Mag-12; larger particle sizes facilitate IET from surface-associated Fe(II) to structural Fe(III) and promotes further Fe2+ (aq) uptake, culminating in the pronounced changes of redox potentials in magnetitebearing solutions. The results demonstrate that particle size and redox-active organics are important factors to affect reductive activity of Fe2+-magnetite system in redox-oscillating environments.

Peng, Huan↗

Preparation of a heteroepitaxial La{sub x}Sr{sub y}Mn{sub z}O{sub 3}/BiFeO{sub 3} bilayer by r.f. magnetron sputtering with various oxygen gas flow ratios

BiFeO{sub 3} (BFO) and La{sub x}Sr{sub y}Mn{sub z}O{sub 3} (LSMO) films were epitaxially grown on SrTiO{sub 3} (100) substrates by r.f. magnetron sputtering with various oxygen gas flow ratios (F{sub O2}). Compositional ratios of each atom in both of BFO and LSMO could be controlled kept to around 10 at.% by changing F{sub O2}. Adjusting the compositional ratio to La{sub 0.35}Sr{sub 0.15}Mn{sub 0.5}O{sub 3} not only increase T{sub c} of LSMO but also produces sufficient oxygen to form a perovskite lattice. For an LSMO/BFO heterostructure, detailed observation by cross sectional transmission electron microscopy (TEM) revealed that the lattice of rhombohedral (SG: R-3c) LSMO was shrank by a clamping effect from the SrTiO{sub 3} substrates, and then the BFO was grown in two layers: (i) an interfacial BFO layer (7 nm thick) with evenly shrunk a-axis and c-axis, and (ii) an upper BFO layer (25 nm thick) expanded along the c-axis. Neither misfit strain nor dislocations appeared at the interface between the shrunken BFO and LSMO layers, and these heterostructures did not show exchange bias. These results suggest that BFO is suitable for a tunneling barrier combine with LSMO electrode.

36 MATERIALS SCIENCE↗

Evaluating Pressure‐dependent Discharge Behavior of Foil Versus In situ Plated Lithium Metal Anodes in Solid‐State Batteries

Abstract Anode‐free manufacturing of solid‐state batteries (SSBs) shows promise to maximize energy density by eliminating excess lithium (Li) and simplifying battery production. However, high reversibility during discharge (stripping of Li) is necessary for long‐lifetime SSBs with a limited Li reservoir. Further, the plastic flow of Li changes depending on the Li thickness, leading to possible differences in discharge performance under stack pressure. This work investigates the pressure‐dependent discharge performance of anode‐free manufactured SSBs with in situ plated Li and compares the performance to that of conventional thick Li foil cells. Distinct stripping behavior is observed at low pressures (0–1 MPa), where Li diffusivity and initial interfacial contact may control accessible capacity, compared to high pressures (3–10 MPa) where mechanical deformation of Li likely governs stripping behavior. Analysis of impedance spectra collected during stripping shows that additional stack pressure delays the formation of deep, as opposed to lateral, voids in the Li anode. These results provide insights to guide the transition from thick Li foil anodes to anode‐free manufactured SSBs.

Haslam, Catherine G.↗

Development of an Efficient Meso- scale Multi-phase Flow Solver in Nuclear Applications

The proposed research aims at formulating a predictive high-order Lattice Boltzmann Equation for multi-phase flows relevant to nuclear energy related application - namely, saturated and sub-cooled boiling in reactors, and liquid- liquid mixing and extraction for fuel cycle separation. An efficient flow solver will be developed based on the Finite Element based Lattice Boltzmann Method (FE- LBM), accounting for phase-change heat transfer and capable of treating multiple phases over length scales from the submicron to the meter. A thermal LBM will be developed in order to handle adjustable Prandtl number, arbitrary specific heat ratio, a wide range of temperature variations, better numerical stability during liquid-vapor phase change, and full thermo-hydrodynamic consistency. Two-phase FE-LBM will be extended to liquid–liquid–gas multi-phase flows for application to high-fidelity simulations building up from the meso-scale up to the equipment sub-component scale. While several relevant applications exist, the initial applications for demonstration of the efficient methods to be developed as part of this project include numerical investigations of Critical Heat Flux (CHF) phenomena in nuclear reactor fuel bundles, and liquid-liquid mixing and interfacial area generation for liquid-liquid separations. In addition, targeted experiments will be conducted for validation of this advanced multi-phase model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Modeling Functional Organic Chemistry in Arctic Rivers: An Idealized Siberian System

Rivers of the Arctic will become ever more important for the global climate, since they carry a majority of continental dissolved organic carbon flux into the rapidly changing polar ocean. Aqueous organics comprise a wide array of functional groups, several of which are likely to impact coastal and open water biophysical properties. Light attenuation, interfacial films, aerosol formation, gas release and momentum exchange can all be cited. We performed Lagrangian kinetic modeling for the evolution of riverine organic chemistry as the molecules in question make their way from the highlands to Arctic outlets. Classes as diverse as the proteins, sugars, lipids, re-condensates, humics, bio-tracers and small volatiles are all included. Our reduced framework constitutes an idealized northward flow driving a major hydrological discharge rate and primarily representing the Russian Lena. Mountainous, high solute and tundra sources are all simulated, and they meet up at several points between soil and delta process reactors. Turnover rates are parameterized beginning with extrapolated coastal values imposed along a limited tributary network, with connections between different terrestrial sub-ecologies. Temporal variation of our total dissolved matter most closely resembles the observations when we focus on the restricted removal and low initial carbon loads, suggesting relatively slow transformation along the water course. Thus, channel combinations and mixing must play a dominant role. Nevertheless, microbial and photochemical losses help determine the final concentrations for most species. Chemical evolution is distinct for the various functionalities, with special contributions from pre- and post-reactivity in soil and delta waters. Several functions are combined linearly to represent the collective chromophoric dissolved matter, characterized here by its absorption. Tributaries carry the signature of lignin phenols to segregate tundra versus taiga sources, and special attention is paid to the early then marine behaviors of low molecular weight volatiles. Heteropolycondensates comprise the largest percentage of reactive carbon in our simulations due to recombination/accumulation, and they tend to be preeminent at the mouth. Outlet concentrations of individual structures such as amino acids and absorbers lie above threshold values for biophysical influence, on the monolayer and light attenuation. The extent of coastal spreading is examined through targeted regional box modeling, relying on salinity and color for calibration. In some cases, plumes reach the scale of peripheral arctic seas, and amplification is expected during upcoming decades. Conclusions are mapped from the Lena to other boreal discharges, and future research questions are outlined regarding the bonding type versus mass release as permafrost degrades. Dynamic aqueous organic coupling is recommended for polar system models, from headwaters to coastal diluent.

54 ENVIRONMENTAL SCIENCES↗

Interfacial and Transport Property Measurements of Liquid Sodium within a Porous Structure

The sodium thermal electrochemical converter (Na-TEC) is a heat engine that generates electricity via the isothermal expansion of sodium ions through a beta”-alumina solid-electrolyte. The transfer of liquid sodium from a low-pressure condenser to a high-pressure evaporator is necessary to complete the thermodynamic cycle for this conversion process. A unique sodium capillary pump for the Na-TEC is proposed, whereby low-pressure sodium vapor is condensed within a non-wetting (i.e. contact angle > π/2) porous sample. The curvature created at this non-wetting condensation interface supplies a directed force upon the liquid sodium that effectively “pushes” it towards a high pressure region, rather than a traditional capillary wick that “pulls” the liquid. Porous structures made of stainless steel 316 are commercially available, and this material is non-wetting to sodium at the relevant temperature range of the Na-TEC condenser (500K – 673K). An experimental set-up is used to measure several interfacial and transport properties of the condensed sodium within this porous structure. These properties include the temperature dependent Laplace pressure generated at the phase change interface and the permeability of the porous structure. For the former, liquid sodium is in contact with the porous structure and is progressively pressurized with argon gas in increments of ~ 5 kPa until the sodium “breaks through” and the liquid begins to flow. This breakthrough pressure is determined when electrical contact is established between the flowing liquid metal and a set of electrodes cemented into the flow path. The velocity of the flowing sodium can also be measured with these electrodes, and the permeability is then determined by fitting velocity data to the classical Darcy law. Statistically significant results of these measurements, taken at multiple sodium temperatures, are presented. Furthermore, contact angle measurements of sessile sodium drops on stainless steel 316 are demonstrated. This contact angle information is used to define an effective pore radius for the porous structure, which is then validated with microscopy. All the physical parameters described herein are used as inputs in a condensation model to predict the mass flowrate of condensing sodium under a given pressure gradient across the porous structure. This condensation model is used to design the capillary pump for the Na-TEC.

14 SOLAR ENERGY↗

Preliminary Development of a Drift-Flux Model Based Pin-Resolved Core Thermal-Hydraulic Code for Dedicated Use in Efficient High-Fidelity Neutronics Coupled Calculations

As the high-fidelity multiphysics coupled core calculation becomes more practical with the advent of high-performance computing technology, efficient coupling of a neutronics code with a thermal-hydraulic (T/H) code at the pin level poses a new challenge. The COBRA-TF (CTF) code which is one of the well-known subchannel analysis codes based on the two-fluid, three-field model was coupled with many neutron transport codes such as MPACT, TORTTD, and nTRACER due to the easiness of coupling by its well-established coupling interface. Nevertheless, the calculation efficiency of such coupled codes is not satisfactory because of the heavy computational burden of CTF. The MATRA subchannel analysis code of KAERI which is based on the homogeneous equilibrium model (HEM) was coupled with neutronics codes as well. The choice of the HEM and the marching scheme in MATRA reduces the computational burden significantly. However, the applicability of the HEM for the two-phase flow conditions is limited to normal operating conditions of pressurized water reactors (PWRs) and therefore a better model which would allow wider applicability than HEM is necessary in order to deal with the core states involving nontrivial voiding. The drift-flux model (DFM) which uses 5 equations for two-fluid analyses by adopting the mixture velocity instead of two phasic velocities can be a good compromise between the two-fluid model and the HEM. With the DFM, the computational cost can be reduced and moreover the modeling of the interfacial area constitutive relations can be avoided. The phase separation for the mixture velocity can be incorporated by using the drift-flux parameters, C0 and Vgj, which can be obtained by using empirical formulas. Several subchannel codes such as WOSUB and ASSERT were developed based on the DFM. It was also adopted in some system analysis codes such as RETRAN3D. In the work here, the development of a DFM based pin-resolved T/H analysis code, ESCOT (Efficient Simulator of Core Thermal-hydraulics), is introduced for the use in efficient coupled calculations with a high-fidelity neutronics code. The field equations and the numerical methods are briefly described. Then the efficiency tests of various linear system solvers including the Krylov subspace methods (KSMs) are presented. A test problem is solved by ESCOT, MATRA and CTF for performance comparison and validation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Kinetics and transport at AMTEC electrodes. I - The interfacial impedance model

Mixed mass-transport and kinetic control of sodium ion reduction at porous inert electrodes on sodium beta-double-prime alumina solid electrolyte (BASE) ceramic in a high-temperature electrochemical cell has been observed and modeled. The high ionic conductivity of BASE and the reversibility of the liquid sodium/BASE anodic half-cell led to assignment of potential-dependent (nonohmic) resistances to kinetic and mass-transport processes associated with the porous electrode. The morphology of these electrodes and typical sodium gas pressures are consistent with Knudsen, or free-molecular, flow through the electrode.

Williams, R. M.↗

Interaction between the atmospheric and oceanic boundary layers

The two-layer system of an atmosphere over water bodies is reduced to a single-layer problem. Values of the interfacial quantities, such as the friction velocity, the surface velocity, the angles, alpha and beta, between the surface shear stress and the geostrophic wind velocity and the surface wind velocity, respectively, and the surface roughness, all of which depend upon external parameters, such as the geostrophic wind and stratifications, are obtained. The geostrophic drag coefficient, the geostrophic wind coefficient, and the angles alpha, and beta, of the turbulent flow at the sea-air interface are functions of a dimensionless number, mfG/kg, with S sub 1 and S sub 2 as two free stratification parameters. The surface roughness is uniquely determined from the geostrophic wind rather than from the wind profile in the boundary layer.

Yeh, G.-T.↗

Composites with improved fiber-resin interfacial adhesion

The adhesion of fiber reinforcement such as high modulus graphite to a matrix resin such as polycarbonate is greatly enhanced by applying a very thin layer, suitably from 50 Angstroms to below 1000 Angstroms, to the surface of the fiber such as by immersing the fiber in a dilute solution of the matrix resin in a volatile solvent followed by draining to remove excess solution and air drying to remove the solvent. The thin layer wets the fiber surface. The very dilute solution of matrix resin is able to impregnate multifilament fibers and the solution evenly flows onto the surface of the fibers. A thin uniform layer is formed on the surface of the fiber after removal of the solvent. The matrix resin coated fiber is completely wetted by the matrix resin during formation of the composite. Increased adhesion of the resin to the fibers is observed at fracture. At least 65 percent of the surface of the graphite fiber is covered with polycarbonate resin at fracture whereas uncoated fibers have very little matrix resin adhering to their surfaces at fracture and epoxy sized graphite fibers exhibit only slightly higher coverage with matrix resin at fracture. Flexural modulus of the composite containing matrix resin coated fibers is increased by 50 percent and flexural strength by 37 percent as compared to composites made with unsized fibers.

Cizmecioglu, Muzaffer↗