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Results for “Homogenization”
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New self-consistent homogenization for thermo-elastic polycrystals with imperfect interfaces
Here we present a new thermo-elastic self-consistent formulation to calculate the thermo-mechanical response of polycrystalline aggregates with imperfect interfaces. The new model is based on an improved treatment of the effect of imperfect interfaces on the micromechanical response of the grains compared to pre-existing models. New expressions/algorithms are derived for the effective elastic and thermal properties, localization relations, and calculation of intragranular field fluctuations. In addition, derivation of a novel integral equation for the strain field in a heterogeneous elastic medium subjected to arbitrary thermal strain field and displacement jumps is presented. The new model is applied to study the effective thermo-elastic properties and average field fluctuations as a function of the interface properties for imperfectly-bonded triaminotrinitrobenzene (TATB) polycrystalline granular aggregates. The proposed formulation is general in the sense that it can be extended to other material systems and deformation regimes that require a proper consideration of the effect of imperfect interface properties on the material's thermo-mechanical response.
Homogeneous Oligomers of Pro-apoptotic BAX Reveal Structural Determinants of Mitochondrial Membrane Permeabilization
Abstract not provided
Stationary solutions for fast flavor oscillations of a homogeneous dense neutrino gas
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Ruthenium-8-quinolinethiolate-phenylterpyridine versus ruthenium-bipyridine-phenyl-terpyridine complexes as homogeneous water and high temperature stable hydrogenation catalysts for biomass-derived substrates
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The effect of riser end geometry on gas-solid hydrodynamics in a CFB riser operating in the core annular and dilute homogeneous flow regimes
Riser hydrodynamics are a function of the flow rates of gas and solids as well as the exit geometry, particularly when operated above the upper transport velocity. This work compares the exit voidage for multiple geometries and two different solids: Geldart group A glass beads and Geldart group B coke. Geometries were changed by modifying the volume of an abrupt T-shaped exit above the lateral riser exit. This was accomplished by positioning a plunger at various heights above the exit from zero to 0.38 m. A dimensionless expression used to predict smooth exit voidage was modified to account for the effect of the depth of the blind-T. The new correlation contains the solids-gas load ratio, solids-to-gas density ratio, bed-to-particle diameter ratio, gas Reynolds Number, as well as a term for the exit geometry. This study also found that there was a minimum riser roof height above the blind-T exit beyond which the riser exit voidage was not affected by the exit geometry. A correlation for this minimum riser roof height has also been developed in this study. This study covered riser superficial gas velocities of 4.35 to 7.7 m/s and solids circulation rates of 1.3 to 11.5 kg/s.
Multi-timescale modeling of ignition and flame regimes of n-heptane-air mixtures near spark assisted homogeneous charge compression ignition conditions
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The effect of diluent composition on homogeneous charge compression ignition auto-ignition and combustion duration
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Bicontinuous nanoporous design induced homogenization of strain localization in metallic glasses
Bicontinuous nanoporous metallic glasses (MG) synergize the outstanding properties of MGs and open-cell nanoporous materials. The low-density and high-specific-surface-area of bicontinuous nanoporous structures have the potential to enhance the applicability of MGs in catalysis, sensors, and lightweight structural designs. In this work, we report molecular dynamics simulations of tensile loading deformation and failure of bicontinuous nanoporous Cu 64 Zr 36 MG with 55% porosity and 4.4 nm ligament size. Results indicate an anomalous mechanical behavior featuring delocalized plastic deformation preceding ductile failure. The deformation follows two mechanisms: i) Necking of ligaments aligned with the loading direction and ii) progressive alignment of randomly oriented ligaments. Failure occurs at 0.16 strain, following massive rupture of ligaments. This work indicates that a bicontinuous nanoporous design is able to effectively delocalize strain localization in a MG due to a combination of size effect on the ductility of MGs resulting in nano ligaments necking and progressive asynchronous alignment of ligaments.
ATTRv-V30M amyloid fibrils from heart and nerves exhibit structural homogeneity
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Homogeneous Gold Redox Chemistry: Organometallics, Catalysis, and Beyond
Gold redox chemistry holds the promise of unique reactivities and selectivities that are different to other transition metals. Recent studies have utilized strain release, ligand design, and photochemistry to promote the otherwise sluggish oxidative addition to Au(I) complexes. More details on the reductive elimination from Au(III) complexes have also been revealed. These discoveries have facilitated the development of gold redox catalysis and will continue to offer mechanistic insight and inspiration for other transition metals. Furthermore, this review highlights how research in organometallic chemistry has led to gold redox catalysis, as well as applications in materials science, bioconjugation, and radiochemical synthesis.
Mechanical properties of homogeneous and nitrogen graded TiN thin films
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On the near-field interfaces of homogeneous and immiscible round turbulent jets
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Modular Homogeneous Chromophore–Catalyst Assemblies
Photosynthetic reaction center (RC) proteins convert incident solar energy to chemical energy through a network of molecular cofactors which have been evolutionarily tuned to couple efficient light-harvesting, directional electron transfer, and long-lived charge separation with secondary reaction sequences. These molecular cofactors are embedded within a complex protein environment which precisely positions each cofactor in optimal geometries along efficient electron transfer pathways with localized protein environments facilitating sequential and accumulative charge transfer. By contrast, it is difficult to approach a similar level of structural complexity in synthetic architectures for solar energy conversion. However, by using appropriate self-assembly strategies, we anticipate that molecular modules, which are independently synthesized and optimized for either light-harvesting or redox catalysis, can be organized into spatial arrangements that functionally mimic natural photosynthesis. In this Account, we describe a modular approach to new structural designs for artificial photosynthesis which is largely inspired by photosynthetic RC proteins. We focus on recent work from our lab which uses molecular modules for light-harvesting or proton reduction catalysis in different coordination geometries and different platforms, spanning from discrete supramolecular assemblies to molecule–nanoparticle hybrids to protein-based biohybrids. Molecular modules are particularly amenable to high-resolution characterization of the ground and excited state of each module using a variety of physical techniques; such spectroscopic interrogation helps our understanding of primary artificial photosynthetic mechanisms. In particular, we discuss the use of transient optical spectroscopy, EPR, and X-ray scattering techniques to elucidate dynamic structural behavior and light-induced kinetics and the impact on photocatalytic mechanism. Two different coordination geometries of supramolecular photocatalyst based on the [Ru(bpy)3]2+ (bpy = 2,2'-bipyridine) light-harvesting module with cobaloxime-based catalyst module are compared, with progress in stabilizing photoinduced charge separation identified. These same modules embedded in the small electron transfer protein ferredoxin exhibit much longer charge-separation, enabled by stepwise electron transfer through the native [2Fe-2S] cofactor. We anticipate that the use of interchangeable, molecular modules which can interact in different coordination geometries or within entirely different structural platforms will provide important fundamental insights into the effect of environment on parameters such as electron transfer and charge separation, and ultimately drive more efficient designs for artificial photosynthesis.
Supported Dendrimer-Encapsulated Metal Clusters: Toward Heterogenizing Homogeneous Catalysts
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