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Oxidative Dehydrogenation of Cyclohexane on Cobalt Oxide (Co 3 O 4 ) Nanoparticles: The Effect of Particle Size on Activity and Selectivity
The oxidative dehydrogenation of cyclohexane by cobalt oxide nanoparticles was studied via temperature programmed reaction combined with in situ grazing incidence X-ray absorption spectroscopy and grazing incidence small-angle X-ray scattering and theoretical calculations on model Co 3 O 4 substrates. Both 6 and 12 nm Co 3 O 4 nanoparticles were made through a surfactant-free preparation and dispersed on an Al 2 O 3 surface formed by atomic layer deposition. Under reaction conditions the nanoparticles retained their oxidation state and did not sinter. They instead underwent an assembly/disassembly process and could reorganize within their assemblies. The selectivity of the catalyst was found to be size- and temperature-dependent, with larger particles preferentially producing cyclohexene at lower temperatures and smaller particles predominantly resulting in benzene at higher temperatures. The mechanistic features thought to control the oxidative dehydrogenation of cyclohexane and other light alkanes on cobalt oxide were established by carrying out density functional theory calculations on the activation of propane, a surrogate model alkane, over model Co 3 O 4 surfaces. The initial activation of the alkane (propane) proceeds via hydrogen abstraction over surface oxygen sites. The subsequent activation of the resulting alkoxide intermediate occurs at a second surface oxygen site to form the alkene (propene) which then desorbs from the surface. Hydroxyl recombination results in the formation of water which desorbs from the surface. Finally, oxygen is necessary to regenerate the surface oxygen sites, catalyze C–H activation steps, and minimize catalyst degradation.
Size tunable synthesis of solution processable diamond nanocrystals
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The role of nanoparticle size and ligand coverage in size focusing of colloidal metal nanoparticles
In situ SAXS and population balance modeling (PBM) are used to discover the mechanism(s) of size focusing during Pd nanoparticle synthesis.
Exact solution of the thermodynamics and size parameters of a polymer confined to a lattice of finite size: Large chain limit
We extend the exact solutions of the Di Marzio-Rubin matrix method for the thermodynamic properties, including chain density, of a linear polymer molecule confined to walk on a lattice of finite size. Our extensions enable (a) the use of higher dimensions (explicit 2D and 3D lattices), (b) lattice boundaries of arbitrary shape, and (c) the flexibility to allow each monomer to have its own energy of attraction for each lattice site. In the case of the large chain limit, we demonstrate how periodic boundary conditions can also be employed to reduce computation time. Advantages to this method include easy definition of chemical and physical structure (or surface roughness) of the lattice and site-specific monomer-specific energetics, and straightforward relatively fast computations. We show the usefulness and ease of implementation of this extension by examining the effect of energy variation along the lattice walls of an infinite rectangular cylinder with the idea of studying the changes in properties caused by chemical inhomogeneities on the surface of the box. Herein, we look particularly at the polymer density profile as a function of temperature in the confined region for very long polymers. One particularly striking result is the shift in the critical condition for adsorption due to surface energy inhomogeneities and the length scale of the inhomogeneities; an observation that could have important implications for polymer chromatography. Our method should have applications to both copolymers and biopolymers of arbitrary molar mass.
Full-dispersion Monte Carlo simulation of phonon transport in micron-sized graphene nanoribbons
We simulate phonon transport in suspended graphene nanoribbons (GNRs) with real-space edges and experimentally relevant widths and lengths (from submicron to hundreds of microns). The full-dispersion phonon Monte Carlo simulation technique, which we describe in detail, involves a stochastic solution to the phonon Boltzmann transport equation with the relevant scattering mechanisms (edge, three-phonon, isotope, and grain boundary scattering) while accounting for the dispersion of all three acoustic phonon branches, calculated from the fourth-nearest-neighbor dynamical matrix. We accurately reproduce the results of several experimental measurements on pure and isotopically modified samples [S. Chen et al., ACS Nano 5, 321 (2011);S. Chen et al., Nature Mater. 11, 203 (2012); X. Xu et al., Nat. Commun. 5, 3689 (2014)]. We capture the ballistic-to-diffusive crossover in wide GNRs: room-temperature thermal conductivity increases with increasing length up to roughly 100 μm, where it saturates at a value of 5800 W/m K. This finding indicates that most experiments are carried out in the quasiballistic rather than the diffusive regime, and we calculate the diffusive upper-limit thermal conductivities up to 600 K. Furthermore, we demonstrate that calculations with isotropic dispersions overestimate the GNR thermal conductivity. Zigzag GNRs have higher thermal conductivity than same-size armchair GNRs, in agreement with atomistic calculations.
Ductility and work hardening in nano-sized metallic glasses
In-situ nano-tensile experiments on 70 nm-diameter free-standing electroplated NiP metallic glass nanostructures reveal tensile true strains of ∼18%, an amount comparable to compositionally identical 100 nm-diameter focused ion beam samples and ∼3 times greater than 100 nm-diameter electroplated samples. Simultaneous in-situ observations and stress-strain data during post-elastic deformation reveal necking and work hardening, features uncharacteristic for metallic glasses. The evolution of free volume within molecular dynamics-simulated samples suggests a free surface-mediated relaxation mechanism in nano-sized metallic glasses.
Size-dependent mechanical properties of Mg nanoparticles used for hydrogen storage
Magnesium (Mg) hydride is a promising hydrogen storage material, yet its application has been limited by the slow hydrogen sorption kinetics. Recently, Mg nanoparticles have shown significant improvement of hydrogen storage properties in terms of dimensional stability upon cycling with the trend that the smaller the particle, the better the sorption kinetics. Since the volume change during sorption generates stress, leading to plastic deformation, the fundamentals of the mechanical deformation of the Mg particles are a significant issue. By using in situ transmission electron microscope compression tests and atomistic simulations on Mg nanoparticles, it was observed that deformation in the larger particles was dominated by the nucleation of 〈a〉-type dislocations from stress concentrations at the contact surface, while the smaller particles deformed more homogeneously with greater distribution of multiple types of dislocation sources. Importantly, this improvement of plastic deformation with decrease in size is orientation-independent. First-principles calculations suggest that this improved plasticity can be explained by the nearly-isotropic ideal shear strength for Mg, which becomes more important in smaller nanoparticles. As a result, the smaller Mg nanoparticles demonstrated better plastic stability to accommodate volume change upon hydrogen storage cycling.
Penetration of Ar and He RF-driven plasma jets into micrometer-sized capillary tubes
The penetration and propagation of cold atmospheric pressure plasmas into volumes having sub-millimeter to micrometer sizes with large aspect ratios is required for enabling an effective disinfection of the inside of catheter tubes, tooth cavities, skin pores and enhance plasma catalysis in porous catalysts. Here, we report on a study using a low voltage RF driven argon and helium plasma jets with the plasma generation outside a capillary tube with a large aspect ratio followed by its penetration and propagation inside the capillary. We present the experimental determination of the limitations on the penetration diameter, and the underpinning mechanisms of the plasma propagation and penetration process. Experimental results include time resolved imaging of plasma propagation and penetration in capillaries with different internal diameter and surface electric field measurements. We found that the time between the plasma jet in first contact with the capillary tube surface and the subsequent penetration into the capillary tube spans several RF cycles due to electric fields at the plasma-tube interface below 4 kV cm –1 . These low electric fields require Penning ionization and/or stepwise ionization and hence a buildup of the metastable and electron density is required to achieve a sufficiently large ionization rate near the capillary tube inlet to enable penetration and propagation. Furthermore, it is found that the propagation of the argon jet into the capillary occurs during the positive half cycle of the RF waveform and is very similar to the propagation of the jet in surrounding air.
Use of Cloud Radar Doppler Spectra to Evaluate Stratocumulus Drizzle Size Distributions in Large-Eddy Simulations with Size-Resolved Microphysics
Abstract A case study of persistent stratocumulus over the Azores is simulated using two independent large-eddy simulation (LES) models with bin microphysics, and forward-simulated cloud radar Doppler moments and spectra are compared with observations. Neither model is able to reproduce the monotonic increase of downward mean Doppler velocity with increasing reflectivity that is observed under a variety of conditions, but for differing reasons. To a varying degree, both models also exhibit a tendency to produce too many of the largest droplets, leading to excessive skewness in Doppler velocity distributions, especially below cloud base. Excessive skewness appears to be associated with an insufficiently sharp reduction in droplet number concentration at diameters larger than ~200 μm, where a pronounced shoulder is found for in situ observations and a sharp reduction in reflectivity size distribution is associated with relatively narrow observed Doppler spectra. Effectively using LES with bin microphysics to study drizzle formation and evolution in cloud Doppler radar data evidently requires reducing numerical diffusivity in the treatment of the stochastic collection equation; if that is accomplished sufficiently to reproduce typical spectra, progress toward understanding drizzle processes is likely.
A microfluidic platform for precision small-volume sample processing and its use to size separate biological particles with an acoustic microdevice [Precision size separation of biological particles in small-volume samples by an acoustic microfluidic system]
Here, a major advantage of microfluidic devices is the ability to manipulate small sample volumes, thus reducing reagent waste and preserving precious sample. However, to achieve robust sample manipulation it is necessary to address device integration with the macroscale environment. To realize repeatable, sensitive particle separation with microfluidic devices, this protocol presents a complete automated and integrated microfluidic platform that enables precise processing of 0.15–1.5 ml samples using microfluidic devices. Important aspects of this system include modular device layout and robust fixtures resulting in reliable and flexible world to chip connections, and fully-automated fluid handling which accomplishes closed-loop sample collection, system cleaning and priming steps to ensure repeatable operation. Different microfluidic devices can be used interchangeably with this architecture. Here we incorporate an acoustofluidic device, detail its characterization, performance optimization, and demonstrate its use for size-separation of biological samples. By using real-time feedback during separation experiments, sample collection is optimized to conserve and concentrate sample. Although requiring the integration of multiple pieces of equipment, advantages of this architecture include the ability to process unknown samples with no additional system optimization, ease of device replacement, and precise, robust sample processing.
Effect of particle size and particle size distribution on physical characteristics, morphology and crystal structure of explosively compacted high-T(sub c) superconductors
A superconductor, of composition Y(Ba,K,Na)2Cu3O(x)/F(y) and a composite of composition Y(Ba,K,Na)2Cu3O(x)/F(y) + Ag, with changing K, Na and F content but a constant silver content (Ag = 10 mass%) was prepared using a single heat treatment. the resulting material was ground in a corundum lined mill, separated to particle size fractions of 0-40 micron, 0-63 micron and 63-900 micron and explosively compacted, using an explosive pressure of 10(exp 4) MPa and a subsequent heat treatment. Best results were obtained with the 63-900 micron fraction of composition Y(Ba(1.95) K(0.01)Cu3O(x)F(0),(05)/Ag: porosity less than 0.01 cu cm/g and current density 2800 A/sq cm at 77K.
Light Scattering by Wavelength-Sized Particles "Dusted" with Subwavelength-Sized Grains
The numerically exact superposition T-matrix method is used to compute the scattering cross sections and the Stokes scattering matrix for polydisperse spherical particles covered with a large number of much smaller grains. We show that the optical effect of the presence of microscopic dust on the surfaces of wavelength-sized, weakly absorbing particles is much less significant than that of a major overall asphericity of the particle shape.
Empirical validation of size effects in sub-sized tensile specimens for nuclear structural materials
Not Available
Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate
While nanowires and nanosheets (NSs) grown on lattice-mismatched substrates have a number of promising technological applications such as solar cells, generation of misfit dislocations (MFDs) at their interfaces is a major concern for the efficiency of these devices. Here, combined molecular-dynamics and quantum-mechanical simulations are used to study MFDs at the interface between a GaAs NS and a Si substrate. Simulation results show the existence of a critical NS thickness, below which NSs are grown free of MFDs. The calculated critical thickness value is consistent with available experimental observations. Charge transfer at the MFD core is found to modify the electronic band profile at the GaAs/Si interface significantly. These effects should have profound impacts on the efficiency of lattice-mismatched NS devices.