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At least 1,801 records · Page 100

A computational thrombus formation model: application to an idealized two-dimensional aneurysm treated with bare metal coils

Cardiovascular implantable devices alter the biofluid dynamics and biochemistry of the blood in which they are placed. These perturbations can lead to thrombus formation which may or may not be desired, depending on the application. In this work, a computational model is developed that couples biofluid dynamics and biochemistry to predict the clotting response of blood to such devices. The model consists of 28 advection–diffusion–reaction partial differential equations to track proteins in the blood involved in clotting and utilizes boundary flux terms to model the initiation of the intrinsic clotting pathway at thrombogenic device surfaces. We use this model to simulate the transient clot growth within a 2D idealized bifurcation aneurysm filled with various distributions of bare metal coils with similar packing densities. The clot model predicts initial clot formation to occur in areas along coil surfaces where flow is minimal and where time-averaged shear rates are the smallest. Among the six coil-filled aneurysm cases simulated, maximum thrombus occlusion ranged between 80.8 and 92.2% of the post-treatment aneurysm volume and was achieved 325–450 s after treatment. Finally, with further refinement and validation, the computational clotting model will be a valuable engineering tool for evaluating and comparing the relative performance of cardiovascular implantable devices.

60 APPLIED LIFE SCIENCES↗

Three-Component Model of an Effective Medium for Determining the Composition of Layers on Silicon Wafers

A proposed model of an effective medium in which a Maxwell–Garnett matrix medium is filled with a Bruggeman medium is used to solve inverse problems of multi-angle ellipsometry to determine the composition of transition layers surrounding a layer of thermal silicon dioxide on a silicon substrate. The volume filling factors of the layer reflect correctly possible structural transformations during the oxidation of crystalline silicon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Time-resolved 3D characterisation of early-age microstructural development of Portland cement

Abstract Time-resolved in-situ synchrotron X-ray microtomography reveals new levels of detail about the chemical and physical processes that take place as Portland cement hardens. The conversion of a fluid paste into a hardened product can be monitored on a sub-minute time-scale, and with sample movement/settlement corrections applied to enable individual particles to be tracked as they react, hydrate, and become interconnected into a single strong monolith. The growth of the strength-giving hydrate phases surrounding cement grains, and of the fluid-filled pore network that surrounds them, is able to be directly viewed at the level of individual cement particles through the application of this tracking protocol. When cement is brought into contact with water, a layer which differs in density from the bulk of the cement grains becomes observable on the grain surfaces during the induction period (during which time the heat evolution from the paste is relatively low). As hydration continues, reaction products grow both from particle surfaces into the initially fluid-filled region, and also into the space originally occupied by the cement particles, forming a density gradient within the microstructure. As the reaction accelerates and larger volumes of solid phases precipitate, the newly-formed solid structure percolates via interconnection of agglomerated low-density outer hydrates, which then densify as hydration continues. This eventually leads to solidification of the structure into a hardened porous matrix. Graphical abstract

36 MATERIALS SCIENCE↗

Monofilamentary In Situ Fe/MgB{sub 2} Superconducting Wires Fabricated by Pellet-in-Tube Method

Thin monofilamentary Fe/MgB{sub 2} superconducting wires without barriers are investigated by means of electrical transport measurements and surface and structural analysis methods. Small diameter wires are fabricated by pellet-in-tube method (PeIT) to obtain a high uniform initial filling density and heat treated as a function of various sintering temperatures and times. The results are discussed in terms of the grain connectivity, Fe{sub 2}B phase formation, and the relation between wire diameter and sintering conditions. We suggest that PeIT has a crucial importance to achieve homogeneous initial filling density, which leads to the fabrication of uniform long-length MgB{sub 2} wires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dispersion Characteristics and Phase Index of One-Dimensional Magnetized Ferrite Photonic Crystals in Transverse Magnetization Configuration for TE Modes

The dispersion characteristics and phase index of magnetized one-dimensional ferrite photonic crystals in transverse magnetization for transverse electric modes are investigated. The dispersion relation and expression for phase index are derived by using transfer matrix method. The effects of structural parameters such as external magnetic fields, filling factor, and β on dispersion properties and phase index are investigated. The dielectric nature of the considered magnetized ferrite photonic crystal structure is demonstrated. Also, the band structure for ω < 1.5 × 10{sup 10} rad s{sup − 1} is strongly affected by external magnetic fields. It is observed that phase index occurs in the form of lobes and is found to be controlled by external magnetic field, β, and filling factor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Measurement Background and the Sediment Age-Dating Reach of 32Si

Silicon-32 has been identified as an isotope that fills the sediment geochronology gap created between Pb-210 at <150 years and C-14 at >1000 years. However, detector sensitivity and chemical isolation challenges of radiometric Si-32 for age dating have resulted in a fairly limited number of applications of this technique to real-world sediment studies. The significance of targeting the intermediate age bracket is to provide accurate geochronological reconstructions of paleoindicators that identify human and large-scale, climate-induced shifts in coastal areas. Therefore, we targeted Puget Sound, Washington, United States, to demonstrate the application of Si-32 age dating to determine the relative importance of climate cycles versus human activities in an in-land sea. The enhanced reconstructions will be achieved through the design of new detectors, chemical separation of biogenic silica from kilogram-scale sediment samples, and demonstration of the viable age-dating reach of Si-32. Implications of detector background on the duration of required measurements and the age-dating reach are considered. The design of a low-background, gas-proportional beta counter for measurement of the daughter isotope P-32 is discussed; detector background goals for these new detectors are based on the sensitivity study.

Keillor, Martin E.↗

Structure and properties of nanocomposites based on poly(arylene ether ketones) and metalalkoxysiloxanes

Nanocomposites obtained by in situ filling from amorphous poly(arylene ether ketones) based on 4,4´-difluorobenzophenone and 3,3-bis(4´-hydroxyphenyl)phthalide (phenolphthalein) with hydroxyl or benzophenone end groups were investigated. Metalalkoxysiloxanes, namely tris-(diethoxymethylsiloxy)iron, tetrakis-(diethoxymethylsiloxy)zirconium, and tetrakis- (diethoxymethylsiloxy)hafnium were used as precursors of the inorganic phase. It is shown that the morphology of the inorganic phase of nanocomposites can be varied from dispersed particles to a continuous network only by changing the type of the central metal atom of the metalalkoxysiloxane with the same organosilicon “framing”. The concentration of the precursor influences mainly the size of the filler particles. An application of tris-(diethoxymethylsiloxy)iron at a concentration of less than 14 wt.% makes it possible to obtain in situ filled polymers with a higher glass transition temperature than the ones obtained using tetrakis-(diethoxymethylsiloxy)zirconium or tetrakis-(diethoxymethylsiloxy)hafnium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of Wetting on Viscous Fingering Via 2D Lattice Boltzmann Simulations

We present simulations of two-phase flow using the Rothman and Keller colour gradient Lattice Boltzmann method to study viscous fingering when a “red fluid” invades a porous model initially filled with a “blue” fluid with different viscosity. We conducted eleven suites of 81 numerical experiments totalling 891 simulations, where each suite had a different random realization of the porous model and spanned viscosity ratios in the range $$M\in [0.01,100]$$ M ϵ [ 0.01 , 100 ] and wetting angles in the range $$\theta _w\in [180^\circ ,0^\circ ]$$ θ w ϵ [ 180 ° , 0 ° ] to allow us to study the effect of these parameters on the fluid-displacement morphology and saturation at breakthrough (sweep). Although sweep often increased with wettability, this was not always so and the sweep phase space landscape, defined as the difference in saturation at a given wetting angle relative to saturation for the non-wetting case, had hills, ridges and valleys. At low viscosity ratios, flow at breakthrough is localized through narrow fingers that span the model. After breakthrough, the flow field continues to evolve and the saturation continues to increase albeit at a reduced rate, and eventually exceeds 90% for both non-wetting and wetting cases. The existence of a complicated sweep phase space at breakthrough, and continued post-breakthrough evolution suggests the hydrodynamics and sweep is a complicated function of wetting angle, viscosity ratio and time, which has major potential implications to Enhanced Oil Recovery by water flooding, and hence, on estimates of global oil reserves. Validation of these results via experiments is required to ensure they translate to field studies.

Engineering↗

Study of a Single-Power Two-Circuit ESR Process with Current-Carrying Mold: Mathematical Simulation of the Process and Experimental Verification

A novel single-power two-circuit ESR process (ESR-STCCM) with current-carrying mold has been investigated via numerical simulation and experimental research in this paper. A 2D quasi-steady-state mathematical model is developed to describe ESR-STCCM. The electromagnetic field, flow field, slag pool temperature distribution, and the shape of a molten steel pool in ESR-STCCM have been investigated by FLUENT software as well as user-defined functions (UDF). The results indicate that ESR-STCCM is different from the conventional ESR process. The maximum electromagnetic force, current density, Joule heat, and slag pool flow velocity are located in the lower part of the conductor in the ESR-STCCM process. The direction of the maximum electromagnetic force inclines upward. There are two distinct vortices in the slag pool. The larger swirl rotates counterclockwise near the conductor, with a value of 0.0263 m s{sup −1} due to the interaction of the electromagnetic force and gravity. The maximum temperature of the slag pool is 2070 K (1797 °C) and is located in the center of the swirl with a filling ratio of 0.6 and a 20 mm electrode immersion depth. The depth of a molten steel pool is shallower, which is conducive to improving solidification quality. In addition, the filling ratio of 0.6 is conducive to controlling steel solidification quality. Some experiments have been done, and the numerical model is confirmed by experimental results.

36 MATERIALS SCIENCE↗

Increasing Biomass Production on Limited Land Area Through an Optimal Planting Arrangement

Planting density is a primary consideration in silviculture; however, planting arrangement is often ignored. Most, if not all, forest plantations are arranged in rectangular or square lattices (i.e., grids). Using a simple mathematical model, we investigate the potential influence of planting arrangement on planting density, biomass yield, and rotation period by assuming that efficiently arranging trees is similar to packing congruent circles on a plane. The hexagonal lattice achieves the densest circle packing on a plane; therefore, a hexagonal or triangular lattice arrangement of stems provides the highest planting density for a given spacing. Using packing density to quantify arrangement efficiency, tree crowns in a hexagonal lattice fill approximately 90.7% of available area at initial canopy contact, while tree crowns in a square lattice fill approximately 78.5% of available area at initial canopy contact. The hexagonal lattice permits about a 15% higher density than the square lattice, which allows canopy closure to occur earlier without any change in individual tree growth. Short rotation woody crop (SRWC) systems are excellent candidates under the model's assumptions of level stand with even-age monoculture. If belowground resources are non-limiting, a hexagonal lattice arrangement shortens rotation period and thus optimizes the biomass yield per land area over time. Lastly, higher productivity over time is central to sustainable and efficient use of limited area for bioenergy and biomass products.

09 BIOMASS FUELS↗

Energetics of cobalt alloys and compounds and solute–vacancy binding in fcc cobalt: A first-principles database

Using extensive first-principles density functional calculations, we calculate thermodynamic properties of binary fcc cobalt-based alloys with 25 different solute elements. For each solute element X, we calculate its (a) nearest- and next-nearest-neighbor solute–vacancy binding energy, (b) dilute impurity mixing energy with respect to the equilibrium and hypothetical fcc-based reference states of the solute, (c) enthalpy of formation of cobalt-rich binary ordered compounds in the Co–X system, (d) solubility enthalpy, and other derived quantities. Here, we find that the solute–vacancy binding energies of all the studied solutes in fcc cobalt are positive (indicating favorable binding), in contrast to nickel, aluminum, magnesium, and copper-based alloys, where mid 3d transition metal solutes have unfavorable solute–vacancy binding. We study the physical and chemical effects influencing solute–vacancy binding energy, and find that (a) it correlates broadly with solute size—larger solute atoms possess stronger binding with vacancies—and this is understood in terms of strain relief and secondary next-nearest-neighbor interactions, and (b) it follows a parabolic trend as a function of d-occupancy across the transition metal series—falling to a minimum at the middle of the series—and this is understood in terms of a d-band filling effect. We also find this d-band filling effect in other calculated quantities such as the dilute impurity volumes and dilute impurity mixing energies. To aid in building thermodynamic databases, we tabulate all the calculated thermodynamic quantities, and compare them with experimental phase diagrams data and previous literature, and find good agreement where such data is available.

36 MATERIALS SCIENCE↗

High-performance molded composites using additively manufactured preforms with controlled fiber and pore morphology

Here, large-scale multimaterial preforms produced by additive manufacturing (AM) underwent compression molding (CM) to produce high-performance thermoplastic composites reinforced with short carbon fibers. AM and CM techniques were integrated to control the fiber orientation (microstructure) and to reduce void content for the improved mechanical performance of the composite. The new integrated manufacturing technique is termed “additive manufacturing-compression molding” (AM-CM). For the present study, the most common materials were used for large-scale printing, i.e., acrylonitrile butadiene styrene (ABS), carbon fiber (CF)–filled ABS (CF/ABS) and glass fiber (GF)–filled ABS (GF/ABS). Three different manufacturing processes; (a) AM (b) extrusion compression molding (ECM), and (c) AM-CM were used to prepare four different panel configurations: (1) neat ABS, (2) CF/ABS, (3) overmold (CF/ABS over neat ABS), and (4) sandwich (neat ABS between two CF/ABS layers). The mechanical properties (tensile and flexural strength and modulus, and Izod impact energy) of samples prepared via all three manufacturing processes were compared. X-ray microcomputer tomography was employed to evaluate the fiber orientation distribution and the volumetric porosity content. The preform maintained high fiber alignment (≈ 82% of fibers within the range of 0–20° in the deposition direction), and the volumetric porosity was reduced by 50% from 3.79% to 1.91% after compression. The alignment of long pores along the deposition direction was also observed. The mechanical properties are discussed with correlation to the fiber alignment and void content in the samples. CF/ABS samples prepared by AM-CM showed significant improvement of 11.15%, 35.27%, 28.6%, and 74.3% in the tensile strength, tensile modulus, flexural strength, and flexural modulus, respectively, when compared with samples prepared by ECM. Unique aspects of this study are the demonstration of large-scale multimaterial AM and the use of multimaterials as preforms to make high-performance composites.

36 MATERIALS SCIENCE↗

Influence of Fiber Orientation on Deformation of Additive Manufactured Composites

Anisotropy caused by flow-induced fiber orientation of discontinuous fibers within the extrudate in the Extrusion Deposition Additive Manufacturing (EDAM) process gives rise to anisotropic shrinkage in printed parts and thereby, final part deformations. Three fiber orientation states, described by the second-order orientation tensor, were investigated to determine their influence upon final geometry. Two material systems were investigated including a short glass fiber-reinforced polyamide and a short carbon fiber-reinforced polyamide. A curvilinear geometry was modeled and printed virtually in the thermo-mechanical simulation, ADDITIVE3D©. The scale of the printed geometry was in the range of 300–400 mm and contained three semicircular geometry regions connected to linear regions, thereby inducing significant magnification of the spring-in deformation. The predicted deformation of the printed geometry for the three fiber orientation states and two material systems were compared. The deformation predicted for glass fiber-filled polyamide and carbon fiber-filled polyamide of the same fiber orientation states showed comparable deformations. In conclusion, the largest residual deformation was shown to correspond to the orientation tensor with the greatest degree of anisotropy.

36 MATERIALS SCIENCE↗

Rapid imbibition of water in fractures within unsaturated sedimentary rock

The spontaneous imbibition of water and other liquids into gas-filled fractures in variably-saturated porous media is important in a variety of engineering and geological contexts. However, surprisingly few studies have investigated this phenomenon. In this paper, we present a theoretical framework for predicting the 1-dimensional movement of water into air-filled fractures within a porous medium based on early-time capillary dynamics and spreading over the rough surfaces of fracture faces. The theory permits estimation of sorptivity values for the matrix and fracture zone, as well as a dispersion parameter which quantifies the extent of spreading of the wetting front. Quantitative data on spontaneous imbibition of water in unsaturated Berea sandstone cores were acquired to evaluate the proposed model. The cores with different permeability classes ranging from 50 to 500 mD and were fractured using the Brazilian method. Spontaneous imbibition in the fractured cores was measured by dynamic neutron radiography at the Neutron Imaging Prototype Facility (beam line CG-1D, HFIR), Oak Ridge National Laboratory. Water uptake into both the matrix and the fracture zone exhibited square-root-of-time behavior. The matrix sorptivities ranged from 2.9 to 4.6 mm s -0.5 , and increased linearly as the permeability class increased. The sorptivities of the fracture zones ranged from 17.9 to 27.1 mm s -0.5 , and increased linearly with increasing fracture aperture width. The dispersion coefficients ranged from 23.7 to 66.7 mm 2 s -1 and increased linearly with increasing fracture aperture width and damage zone width. Both theory and observations indicate that fractures can significantly increase spontaneous imbibition in unsaturated sedimentary rock by capillary action and surface spreading on rough fracture faces. Fractures also increase the dispersion of the wetting front. In conclusion, further research is needed to investigate this phenomenon in other natural and engineered porous media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Zero point fluctuations for magnetic spirals and Skyrmions, and the fate of the Casimir energy in the continuum limit

We study the role of zero-point quantum fluctuations in a range of magnetic states which on the classical level are close to spin-aligned ferromagnets. These include Skyrmion textures characterized by non-zero topological charge, and topologically-trivial spirals arising from the competition of the Heisenberg and Dzyaloshin-skii–Moriya interactions. For the former, we extend our previous results on quantum exactness of classical Bogomolny–Prasad–Sommerfield (BPS) ground-state degeneracies to the general case of Kähler manifolds, with a specific example of Grassmann manifolds Gr(M,N). These are relevant to quantum Hall ferromagnets with N internal states and integer filling factor M. A promising candidate for their experimental implementation is monolayer graphene with N = 4 corresponding to spin and valley degrees of freedom at the charge neutrality point with M = 2 filled Landau levels. We find that the vanishing of the zero-point fluctuations in taking the continuum limit occurs differently in the case of BPS states compared to the case of more general smooth textures, with the latter exhibiting more pronounced lattice effects. This motivates us to consider the vanishing of zero-point fluctuations in such near-ferromagnets more generally. We present a family of lattice spin models for which the vanishing of zero-point fluctuations is evident, and show that some spirals can be thought of as having nonzero but weak zero-point fluctuations on account of their closeness to this family. Between them, these instances provide concrete illustrations of how the Casimir energy, dependent on the full UV-structure of the theory, evolves as the continuum limit is taken.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Hundness versus Mottness in a three-band Hubbard–Hund model: On the origin of strong correlations in Hund metals☆

Hund metals are multi-orbital systems with moderate Coulomb interaction, U, among charges and sizeable Hund’s rule coupling, J(<U), that aligns the spins in different orbitals. They show strong correlation effects, like very low Fermi-liquid coherence scales and intriguing incoherent transport regimes, resulting in bad metallic behavior. But to what extent are these strong correlations governed by Mottness, i.e. the blocking of charge fluctuations close to a Mott insulator transition (MIT) induced by U, or by Hundness, a new route towards strong correlations induced by J? To answer this question, we study the full phase diagram of a degenerate three-band Hubbard–Hund model on a Bethe lattice at zero temperature using single-site dynamical mean-field theory and the numerical renormalization group as efficient real-frequency multi-band impurity solver. Hund metal behavior occurs in this minimal model for a filling close to n{sub d}=2, moderate U and sizeable J, the “Hund-metal regime”. In particular, strong correlations manifest themselves there by an unusually low quasiparticle weight. Generalizing previous results on this model, we show that “spin–orbital separation” (SOS) is a generic Hund’s-coupling-induced feature in the whole metallic regime of the phase diagram for 1<n{sub d}<3 and sizeable J. There orbital screening always occurs at much higher energies than spin screening below which Fermi-liquid behavior sets in. The low quasiparticle weight can then be directly explained in terms of the Hund’s-coupling-reduced Fermi-liquid scale. We carefully analyze the effect of J (Hundness), and the effect of the MIT at n{sub d}=2 and n{sub d}=3 (Mottness) on the energy scales and the nature of SOS. In the Hund-metal regime, far from any MIT, Hundness is shown to be the key player to induce strong correlations by constraining the spin rather than the charge dynamics. There, physical properties are governed by a broad incoherent energy regime of SOS where intriguing Hund metal physics occurs: large, almost unscreened spins are coupled to screened orbital degrees of freedom. With increasing proximity to an MIT correlations are further enhanced and the Fermi-liquid scale is further reduced. However, in the Hund-metal regime, this effect of Mottness is minor. In contrast, very close to the MIT at n{sub d}=2, the incoherent spin–orbital separation regime is strongly downscaled and becomes negligibly small, whereas Mottness – the localization of charges – becomes dominant in inducing strong correlations. Close to the MIT at n{sub d}=3, the SOS regime widens up because the orbital degrees of freedom get blocked by the formation of an S=(3/2) impurity spin, but its nature changes: the orbital and spin dynamics get decoupled. Our results confirm Hundness as a distinct mechanism towards strong correlations in the normal state of Hund metals, leading to various interesting implications for the nature of electronic transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A regenerative concept for thermoelectric power generation

Here this paper presents a regenerative concept for thermoelectric (TE) based waste heat recovery systems called thermoelectric generators (TEGs). TEG is usually a modified heat exchanger with the addition of thermoelectric modules (TEMs) to recover waste heat for power generation. To utilize heat from high temperature heat sources, current researches have largely been focused on the development of high temperature TE materials. In this study, we describe a regeneration concept in which a precooler is used to lower the temperature of the hot gas and at the same time regenerate hot air from the cold air supply for Bi 2 Te 3 -based TEGs, avoiding the use of high-temperature thermoelectric materials. It is found that the regenerative TEGs can achieve a similar power output compared with TEGs using high temperature TE materials such as filled-skutterudites (combined filled skutterudites and Bi 2 Te 3 TE materials) through obtaining a higher heat scavenging rate. Thus, the regenerative TEGs also have a similar absolute efficiency, defined according to the total available enthalpy from the hot gas. This could represent a paradigm shift in the TEG research and development, that much lower-cost, reliable, and readily available TE materials and modules can be used for high temperature applications, and will ultimately enable wide spread deployment of TEGs for real world waste heat recovery applications.

42 ENGINEERING↗

Packed and fluidized bed absorber modeling for carbon capture with micro-encapsulated sodium carbonate solution

Micro-Encapsulated CO 2 Sorbents (MECS) are a promising technology for post-combustion carbon capture because they enable slow-reacting solvents like carbonate solution to compete with traditional amine solvents. Before scaling up MECS for pilot testing, modeling is needed to design a MECS absorber and quantify its size and energy penalty. To that end, a multi-scale model for MECS- that ranges from a single capsule to a 500 MWe power plant absorber- is developed and presented here in this paper. First, the individual capsule model is developed and fitted to experimental CO 2 absorption data collected on a 0.1 g sample of capsules filled with sodium carbonate solution. This capsule model is then validated against data collected on a 25 g batch of capsules exposed to flue gas conditions in a fluidized column. This model is then scaled up to represent two absorber designs: a multi-stage, counter-flow fluidized bed and a hollow, cylindrical packed bed with radial gas flow. These two absorber bed models are first optimized for a 1 MWe pilot-scale absorber, and then optimized for a 500 MWe coal plant. This model predicts absorbers of similar dimensions and smaller energy penalties than previously modeled absorbers filled with amine solvent capsules. Furthermore, it is demonstrated here that a few reasonable improvements to capsule design would result in absorber sizes and energy penalties lower than those of a benchmark amine solvent tower. These results demonstrate that micro-encapsulated carbonate solution can compete with faster-acting amine solvents for post-combustion carbon capture.

20 FOSSIL-FUELED POWER PLANTS↗

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