Multimillion-atom molecular dynamics simulations are used to investigate burning behavior of a chain of three alumina-coated aluminum nanoparticles (ANPs), where particles one and three are heated above the melting temperature of pure aluminum. The mode and mechanism behind the heat and mass transfer from the hot ANPs (particles one and three) to the middle, cold ANP (particle two) are studied. The hot nanoparticles oxidize first, after which hot Al atoms penetrate into the cold nanoparticle. It is also found that due to the penetration of hot Al atoms, the cold nanoparticle oxidizes at a faster rate than in the initially heated nanoparticles. The calculated speed of penetration is found to be 54 m/s, which is within the range of experimentally measured flame propagation rates. As the atoms penetrate into the central ANP, they maintain their relative positions. The atoms from the shell of the central ANP form the first layer, which is followed by the atoms from the shell of the outer ANP making the second layer and lastly the atoms from the core of the outer ANPs form the third layer. In addition to heating the central ANP by convection, the ejected hot Al atoms from the outer ANPs initiate exothermic oxidation reactions inside the central ANP, leading to further heating within the central ANP. During 1 ns, all three ANPs fuse together, forming a single ellipsoidal aggregate.

Nanocoral ZnO structures are fabricated by means of reactive magnetron sputtering with post deposition annealing. The films are polycrystalline with highly developed surfaces. Their application for biosensing is presented in the extended-gate FET approach where a nanocoral gate electrode is used to sense the pH of the solution and then the presence of BSA molecules.

The semiconductor ZnGeN2 was grown by a vapor-liquid-solid mechanism. Ordering of the Zn-Ge sublattice with growth temperature and Zn partial pressure was investigated by powder x-ray diffraction and was found to be sensitive to the growth temperature and insensitive, over the range explored, to the Zn and NH3 partial pressures. The degree of disorder on the cation sublattice was observed to correlate with the suppression of predicted Raman peaks and the emergence of phonon density-of-states features.

Materials that offer the ability to influence tissue regeneration are of vital importance to the field of Tissue Engineering. Because valid 3-dimensional scaffolds for nerve tissue are still in development, advances with 2-dimensional surfaces in vitro are necessary to provide a complete understanding of controlling regeneration. Here we present a method for controlling nerve cell growth on Au electrodes using Atomic Force Microscopy -aided protein assembly. After coating a gold surface in a self-assembling monolayer of alkanethiols, the Atomic Force Microscope tip can be used to remove regions of the self-assembling monolayer in order to produce well-defined patterns. If this process is then followed by submersion of the sample into a solution containing neuro-compatible proteins, they will self assemble on these exposed regions of gold, creating well-specified regions for promoted neuron growth.

After almost three decades of intensive fundamental research and development activities intermetallic titanium aluminides based on the -TiAl phase have found applications in automotive and aircraft engine industries. The advantages of this class of innovative high-temperature materials are their low density as well as their good strength and creep properties up to 750°C. A drawback, however, is their limited ductility at room temperature, which is reflected by a low plastic strain at fracture. This behavior can be attributed to a limited dislocation movement along with microstructural inhomogeneity. Advanced TiAl alloys, such as β-solidifying TNM™ alloys, are complex multi-phase materials which can be processed by ingot or powder metallurgy as well as precision casting methods. Each production process leads to specific microstructures which can be altered and optimized by thermo-mechanical processing and/or subsequent heat-treatments. The background of these heat-treatments is at least twofold, i.e. concurrent increase of ductility at room temperature and creep strength at elevated temperature. In order to achieve this goal the knowledge of the occurring solidification processes and phase transformation sequences is essential. Therefore, thermodynamic calculations were conducted to predict phase fraction diagrams of engineering TiAl alloys. After experimental verification, these phase diagrams provided the base for the development of heat treatments to adjust balanced mechanical properties. To determine the influence of deformation and kinetic aspects, sophisticated ex- and in-situ methods have been employed to investigate the evolution of the microstructure during thermo-mechanical processing and subsequent multi-step heat-treatments. For example, in-situ high-energy X-ray diffraction was conducted to study dynamic recovery and recrystallization processes during hot-deformation tests. Summarizing all results a consistent picture regarding microstructure formation and its impact on mechanical properties in TNM alloys can be given.

SnO2 based sensor structures prepared by rf magnetron sputtering technique have been studied for detecting H2 gas. Pd catalyst was integrated onto the SnO2 thin film in the form of clusters and nano-particles to obtain enhanced sensing response characteristics. The prepared sensor structures have been studied over a temperature range of 50-250°C for sensing response towards 500 ppm H2 gas. The sensor with Pd catalyst dispersed in the form of nanoparticles was found to exhibit an enhanced sensing response of 1.9×103 at a relatively low operating temperature of 150°C with a fast response time of 2 s and recovery time of 65 s towards 500 ppm H2 gas. The origin of enhanced sensing response is identified in the light of the enhanced spill over of H2 gas molecules on the uncovered surface of SnO2 thin film.

CdS/CdSe/ZnS quantum dot quantum well (QDQW) nanocrystals were synthesized using the successive ion layer adsorption and reaction technique. CdSe QWs with a well width of 1.05 nm emitted blue light at 467 nm with a spectral full-width-at-half-maximum of ∼30 nm. It was found that a 3-monolayer ZnS outer cladding layer can effectively passivate the QDQW structures, leading to a ∼35% quantum yield (QY) of the QW photoluminescence. QDQW light-emitting diodes (LEDs) with blue QW electroluminescence (EL) were fabricated. The devices with an emitting layer comprising QDQWs embedded in a poly(N-vinylcarbazole) host were five times brighter than LEDs based on closely-packed QDQWs. However, the overall EL of the devices was dominated by interface state emission due to poor charge injection into the QDQWs.

James Madison University (JMU) faculty and K-12 teachers founded in 2011 the Shenandoah Valley Nanoscience Outreach Collaboration (SVNOC) effort. The goal of SNVOC is to help K-12 teachers incorporate nanoscience concepts into their classrooms. In this work we present how SVNOC participants use the Nanodays experimental kits to help students understand basic nanotechnology principles such as “How small is small?” Our preliminary results show that for PE the best experiments are the ones that are outside the operating schema of kids so they can stimulate further research. At the HS level, there is a consensus that students need more challenging mathematics that can be extracted from these experimental kits.

The transport properties of the atomic scale side contact between different metals (Au, Ag, Pt, Cu, Ni, Pd) and graphene with open zigzag ends have been studied from first-principles electron transport calculations. According to the contact configurations, we find the weakly interacting metals (Au, Ag, Pt and Cu) can form chemical bonds at the open graphene’s atomic edges, while the strongly interacting ones form chemical bonds in the whole contact region. Comparing with the case of end contact which could effectively decrease the contact resistance, the atomic scale side contact shows better transport properties than the end contact. And the graphene/metal side contact with hydrogen terminated graphene edge show obviously large resistance than the ones with open graphene edge, which signifies the importance of the termination of graphene edge in graphene/metal contact.

The oscillatory change in the optical absorbance of NiO-TiO2 film containing Au nanoparticles in the presence of H2S gas are investigated. The oscillatory phenomena could be monitored by looking at the variation of the surface plasmon resonance peak of the Au nanoparticles embedded in the TiO2-NiO matrix. Au nanoparticles act as optical probes in the detection of H2S, while the oxide matrix is responsible for the catalytic oxidation of H2S. To the best of our knowledge, it is the first time that oscillatory phenomena are monitored by optical spectroscopy.

Plasma interactions with L-alanine in aqueous solution have been examined as a basis of fundamental processes in plasma medicine. The plasma interactions with L-alanine in aqueous solution have been examined for investigations of chemical modifications induced by exposures with the atmospheric-pressure hollow-cathode He plasma to the surface of the aqueous solution, which contained L-alanine as a solute in pure water, via chemical bonding states analyses using x-ray photoelectron spectroscopy (XPS). Measurement of hydrogen ion exponent (pH level) of pure water during the atmospheric plasma exposure showed that the pH level decreased to be acidic, but the water temperature did not change. The C 1s XPS spectrum from the L-alanine after the plasma exposure to the aqueous solution showed the decomposition of the -COOH group and the formation of -C=O group.

Systems in which DNA is adsorbed onto gold nanoparticles have the potential for applications in gene regulation therapies, drug delivery, sensing, and DNA scaffolding. However, the mechanical stability of gold nanoparticles (AuNPs) and interfacial behavior between the gold nanoparticles and thiol ligands are not well understood or quantified. The stability of DNA-AuNP) systems is, therefore, examined using a large-scale specialized finite-element approach with a dislocation-density based crystalline plasticity framework to model the AuNPs and an elastic description to model thiol ligands, DNA, and the ionic solution. For compressive loading conditions, the system exhibited morphological instabilities in the nanoparticles, as well as high stress and dislocation-density gradients at the thiol-nanoparticle attachment sites, which can affect system stability and attachment strength.

Nanophase Eu-doped Y2(CO3)3 and Eu-doped Zr(OH)4 are seeded into explosive fireballs to record the temperatures inside the fireball. The heat from the explosion decomposes the materials and converts them into Eu-doped Y2O3 and Eu-doped ZrO2, respectively. The optical signatures of these materials are compared with those of samples heated in a pyroprobe. By comparing the full-width half-max (FWHM) of the excitation peak of Eu-doped Y2(CO3)3 or comparing the ratio of two fluorescence peaks and the peak position of Eu-doped Zr(OH)4, we are able to deduce the temperatures inside the explosive fireball.

Displacements and strains can be calculated from the microscopic image of a quasiperiodic structure by the analysis of its spectral content, consisting of a discrete set of peaks (Bragg spots in the case of the crystal structure). Typically one would choose certain peak and evaluate the displacements by investigating its neighborhood. However, there is a large amount of redundancy in such an image, as similar measurement can be performed by choosing a different Bragg spot. We demonstrate an approach which in a systematic manner employs information from multiple Bragg spots for the displacement evaluation. This has a positive influence on the quality and robustness of the measurements.

Papers in the Appendix were published in electronic format as Volume 1534

The photodegradation of polypropylene (PP)/ZnO composites at different concentrations was evaluated under solar simulated exposure of respective nanocomposite films. Nanocomposites were prepared by solid mixing using a cryogenic mill, and then films were prepared by compression molding. All films showed a good dispersion of ZnO nanoparticles without affect considerably the optical properties of the films. The films were exposed in a solar simulation chamber under three xenon arc lamps with a 340nm filter. Degradation of PP/ZnO nanocomposite films was monitored by formation of oxidative groups and changes on surface microstructure. FTIR results showed that oxidation groups in nanocomposites films increased by using cuasi-spherical ZnO nanoparticles.

Complex nanoscale architectures based on gold nanoparticles (AuNPs) can result in spatially-resolved plasmonics. Herein, we demonstrate the growth of silicon nanowires (SiNWs), heterostructures of SiNWs decorated with AuNPs, and SiNWs decorated with graphene shells encapsulated gold nanoparticles (GNPs). The fabrication approach combined CVD growth of nanowires and graphene with direct nucleation of AuNPs. The plasmonic or optical properties of SiNWs and their complex heterostructures were simulated using discrete dipole approximation method. Extinction efficiency spectra peak for SiNW significantly red-shifted (from 512 nm to 597 nm or 674 nm) after decoration with AuNPs, irrespective of the incident wave vector. Finally, SiNW decorated with GNPs resulted in incident wave vector-dependent extinction efficiency peak. For this case, wave vector aligned with the nanowire axial direction showed a broad peak at ∼535 nm. However, significant scattering and no peak was observed when aligned in radial direction of the SiNWs. Such spatially-resolved and tunable plasmonic or optical properties of nanoscale heterostructures hold strong potential for optical sensor and devices.

Chemical solution deposition techniques are a very competitive low cost method to achieve coated conductors. Recently, fluorine-free CSD methods have made a great progress for the preparation of YBCO thin films and became a sustainable alternative for the well-known trifluoroacetate CSD approach. By elucidating the reaction mechanism behind this new approach, finally giving an answer to the question why it is possible to fabricate YBCO films without TFA, different processing routes were discovered giving rise to high superconducting YBCO films (>1MA.cm-2). Each route has it's own benefits. One specific route offers the opportunity to tune the crystallographic orientation. By changing one process parameter, a shift from complete c-axis to complete a-axis orientation is observed. This can be very useful for e.g. Josephson Junctions.

We particularly investigated the fundamental reaction mechanism of each reaction route, with the focus on the corresponding barium compound. Although good superconducting properties are obtained, still one major drawback limits industrial implementation: thickness. It is observed that a critical thickness of ∼500 nm eliminates the superconducting properties. Therefore, this paper gives a summary of all progress made regarding to fluorine-free water-based CSD YBCO thin films with emphasis on the possibility to control the crystallization rate.

ZnO single crystal substrates grown by the hydrothermal method have been characterized by grazing incidence X-ray topography using both monochromaticand whitesynchrotron X ray beams.11 $\bar 2$ 4 reflection wasrecorded from the (0001) wafers and the different contrast patterns produced by different threading defects were noted. To uniquely identify the Burgers vectors of these threading dislocation defects, we use raytracingsimulation to compare with observed defect contrast. Our studies showed that threading screw dislocations are not commonly observed.Most threading edge dislocationshavetheBurgers vector of1⁄3[2 $\bar 1$ $\bar 1$ 0] or1⁄3[12 $\bar 2$ 10]and a density of 2.88×104/cm2.