Molecular dynamics study of ‘contact epitaxy’ in Ag clusters supported on a copper (001) surface

In this paper, the formation of heteroepitaxial interfacial layers was investigated by molecular dynamics simulation of soft silver particles landing on the (001) surface of single-crystal copper. In our simulations, the clusters Ag13, Ag55, Ag147 and Ag688 were chosen as projectiles. A small cluster will rearrange into an f.c.c. structure when it is supported on the substrate, due to the large value of its surface/volume ratio. Contact epitaxy appeared in large clusters. The characteristic structure of an epitaxial layer in large silver cluster shows the 〈111〉 direction to be the preferential orientation of heteroepitaxial layers on the surface because of the lattice mismatch between the cluster and the substrate. This was confirmed by studying soft landing events in other systems (Au/Cu and Al/Ni).

Integrin-functionalized artificial membranes as test platforms for monitoring small integrin ligand binding by surface plasmon-enhanced fluorescence spectroscopy

The design and synthesis of molecularly or supramolecularly defined interfacial architectures have seen in recent years a remarkable growth of interest and scientific research activities for various reasons. On the one hand, it is generally believed that the construction of an interactive interface between the living world of cells, tissue, or whole organisms and the (inorganic or organic) materials world of technical devices such as implants or medical parts requires proper construction and structural (and functional) control of this organism–machine interface. It is still the very beginning of generating a better understanding of what is needed to make an organism tolerate implants, to guarantee bidirectional communication between microelectronic devices and living tissue, or to simply construct interactive biocompatibility of surfaces in general. This exhaustive book lucidly describes the design, synthesis, assembly and characterization, and bio-(medical) applications of interfacial layers on solid substrates with molecularly or supramolecularly controlled architectures. Experts in the field share their contributions that have been developed in recent years.

Atomistic simulation of interfacial behaviour in graphene-polymer nanocomposites

Graphene–polymer nanocomposites have promising properties as new structural and functional materials. The remarkable mechanical property enhancement in these nanocomposites is generally attributed to exceptional mechanical property of graphene and possible load transfer between graphene and polymer matrix. However, the underlying strengthening and toughening mechanisms have not been well understood. In this work, the interfacial behavior of graphene-polyethylene (PE) was investigated using molecular dynamics (MD) method. The interfacial shear force (ISF) and interfacial shear stress (ISS) between graphene and PE matrix were evaluated, taking into account graphene size, the number of graphene layers and the structural defects in graphene. MD results show that the ISS at graphene-PE interface mainly distributes at each end of the graphene nanofiller within the range of 1 nm, and much larger than that at carbon nanotube (CNT)-PE interface. Moreover, it was found that the ISS at graphene-PE interface is sensitive to the layer number.

Interfacial debonding behavior of composite beam/plates with PZT patch

This paper studies interfacial debonding behavior of composite beams which include piezoelectric materials, adhesive and host beam. The focus is put on crack initiation and growth of the piezoelectric adhesive interface. Closed-form solutions of interface stresses and energy release rates are obtained for adhesive layer in the piezoelectric composite beams. Finite element analyses have been carried out to study the initiation and growth of interfaces crack for piezoelectric beams with interface element by ANSYS, in which the interface element of FE model is based on the cohesive zone models to characterize the fracture behavior of the interfacial debonding. The results have been compared with analystical solution, and the influence of different geometry and material parameters on the interfacial behavior of piezoelectric composite beams have been discussed.

Ultrafast near infrared sintering of TiO2 layers on metal substrates for dye-sensitized solar cells

A limiting step to roll-to-roll production of dye-sensitized solar cells on metals is TiO2 sintering (10-30 min). Near infrared (NIR) heating is a novel process innovation which directly heats titanium substrates giving rapid binder removal and sintering. NIR heating (for 12.5 s) at varying power gave titanium temperatures of 545, 685 and 817 degrees Celsius yielding cells with efficiencies of 2.9, 2.8 and 2.5%. Identical cells prepared in a conventional oven (1800 s) at 500, 600 and 800 degrees Celsius gave 2.9, 2.6 and 0.2% efficiency. NIR sintering is ultrafast and has a wide process window making it ideal for rapid manufacturing on metals.

CFD Simulation of turbulence promoters in a water treatment reactor

A new immobilized flat plate photocatalytic reactor for wastewater treatment has been proposed in this study to avoid subsequent catalyst removal from the treated water. The reactor consists of an inlet, reactive section where catalyst is coated and an outlet parts. In order to optimize the fluid mixing and reactor design, this study aims to investigate the influence of baffles and its arrangement on the flat plate reactor hydrodynamics using computational fluid dynamics (CFD) simulation. For simulation, an array of baffles acting as turbulence promoters is inserted in the reactive zone of the reactor. In this regard, results obtained from the simulation of a baffled- flat plate photoreactor hydrodynamics for different baffle positions, heights and intervals are presented utilizing RNG k-ε turbulence model. Under the conditions simulated, the qualitative flow features, such as the development and separation of boundary layers, vortex formation, the presence of high shear regions and recirculation zones, and the underlying mechanism are examined. The influence of various baffle sizes on the distribution of pollutant concentration is also highlighted. The results presented here indicate that the spanning of recirculation increases the degree of interfacial distortion with a larger interfacial area between fluids which results in substantial enhancement in fluid mixing. The simulation results suggest that the qualitative and quantitative properties of fluid dynamics in a baffled reactor can be obtained which provides valuable insight to fully understand the effect of baffles and its arrangements on the flow pattern, behaviour, and feature.