Molecular Insights on the Wetting Behavior of a Surface Corrugated with Nanoscale Domed Pillars.

Using all-atom molecular dynamics simulation, we investigated the wettability of a surface texturized with nanoscale pillars of domed, rectangular, or cylindrical shapes. The dewetted and wetted states of the gaps between the pillars were related to the Cassie-Baxter (CB) and Wenzel (WZ) states of a macroscopic water droplet resting on top of the pillars. We uncovered the structures and free energies of the intermediate states existing between the CB and WZ states. The contact line of the liquid-vapor-solid interface could not be depinned for the domed pillars due to their smooth curvatures unlike for the rectangular or cylindrical pillars. The liquid symmetrically penetrated down into the gap between the domed pillars by a liquid-vapor interface shape like a paraboloid, while the penetration for the rectangular or cylindrical pillars was often asymmetrical, giving a half-tubular liquid-vapor interface.

Ferroelectric properties and piezoresponse force micoroscopy study of Bi3TaTiO9 thin films.

We investigate the ferroelectric properties and crystal structures of Bi3TaTiO9 (BTTO) thin films deposited on single-crystal Nb-doped (100) SrTiO3 substrates via pulsed laser deposition. The BTTO films exhibited either a (001)-epitaxial crystalline structure or a mixed a- and c-oriented polycrystalline structure depending on the substrate temperature. The ferroelectric polarization and piezoelectric coefficient of the mixed a- and c-oriented film were larger than those of the (001)-epitaxial film because its polar axis was perpendicular to the c-axis. Vertical and lateral piezoresponse force microscopy studies indicate that the ferroelectric domains of the (001)-epitaxial film were all parallel to the in-plane orientation, whereas the mixed a- and c-oriented film comprised both square grains with in-plane-oriented ferroelectric domains and longish grains with ferroelectric domains out of orientation with the plane.

Molecular features of hydration layers probed by atomic force microscopy.

Structurally-ordered layers of water are universally formed on a solid surface in aqueous solution or under ambient conditions. Although such hydration layers are commonly probed via atomic force microscopy (AFM), the current understanding on how the hydration layers manifest themselves in an AFM experiment is far from complete. By using molecular dynamics simulation, we investigate the hydration layers on a hydrophilic or hydrophobic surface probed by a nanoscale tip. We study the density and molecular orientation of water, the free energy, and the force on the tip by varying the tip-surface distance. The force-distance curve oscillates due to the transition between the mono-, bi-, and tri-layers of water confined between the tip and the surface. If both the tip and the surface are hydrophobic, water confined between the tip and the surface evaporates due to the dewetting transition, giving a hydrophobic force without oscillation. The periodicity of oscillation in the force differs from the structural periodicity of water. With a close proximity of the tip, the molecular dipoles align parallel to the surface, regardless of whether the tip and the surface are hydrophilic or hydrophobic.

Effects of a Nb nanopin electrode on the resistive random-access memory switching characteristics of NiO thin films.

We report the effects of bottom electrode shapes on resistive random-access memory (RRAM) devices composed of Nb (bottom electrode)/NiO (dielectric)/Nb (top electrode) structures. By adopting a nano-fabrication process using an anodic aluminum oxide (AAO) nanotemplate, a well-aligned Nb nanopin array bottom electrode was formed on the surface of a Si substrate. For comparison, a Nb thin film was employed as a different type of bottom electrode. Then, a NiO thin film dielectric was prepared on both the Nb bottom electrodes via a spin coating method, followed by Nb sputtering for the Nb top electrode. Both the RRAM devices with Nb nanopin and thin film bottom electrodes exhibited typical unipolar resistive switching behavior. However, a lower SET/RESET voltage was observed for the Nb nanopin electrode compared to the Nb thin film electrode by virtue of an enhanced electric field induced by the nanopin-shaped electrode. More significantly, on the basis of endurance and retention characteristics, the Nb nanopin electrode played a key role in minimizing the dispersion of the low- and high-resistance state currents and the variation in the SET/RESET voltage by developing more-concise conducting filaments in the conducting path. Therefore, we foresee that this approach can provide an insight into the optimal design of RRAM devices.

Thermal curing of a self-assembled monolayer at the nanoscale.

On fabrication by contact printing, a nanostructured self-assembled monolayer (SAM) of alkanethiol contains a substantial fraction of unbound molecules that are either inverted among other upright molecules or piled on top of the SAM. The molecular dynamics simulation in the present study demonstrates that thermal annealing cures these defects for a SAM island of octadecanethiol. The SAM island melted partially as a result of heating, so the unbound molecules that had piled on top of the SAM island penetrated down to make contact with the surface, and the inverted molecules flipped to achieve adsorption. With subsequent cooling, the packing of sulfur atoms and alignment of alkyl chains of the SAM island were recovered. The molecular pathways for the adsorption of the unbound molecules were unraveled. The transition state and activation energy, calculated for each pathway in the absence of annealing, showed that these defects are incurable without the help of annealing.

Effect of fracture gap on stability of compression plate fixation: a finite element study.

In compression plating, anatomical reduction and compression across the fracture site are the basic principles necessary to achieve primary bone healing. However, varying amounts of gap at the fracture site frequently occur due to technical pitfalls, such as overbending of the plate and inaccurate reduction, and due to the fracture configuration itself. Little is known as to how fracture gap affects stability of the bone-plate construct. We analyzed the effects of fracture gap size (1 and 4 mm) and bone defect (25%, 50%, 75%, 100%) on the biomechanical stability of the compression plate-bone construct through validated finite element analysis. The stiffnesses of eight different models were compared with the stiffness of an ideally compressed model (0 mm/0%). Stress concentration in form of peak von Mises stress (PVMS) was also evaluated. The decrease in stiffness depended mainly on the depth of bone defect. The decrease in stiffness was similar in models with the same defect and different gap size. Considerably more stress was concentrated around the central hole of the plate in gap models with the depth of bone defects of 75% and 100% than with smaller defects. We concluded that even a thin fracture gap (1 mm) with no contact between the fracture after plating decreases stiffness exponentially; contact at the fracture surfaces of > or =50% was necessary to avoid undue stress concentration in the plate.

Comparison of the load-sharing characteristics between pedicle-based dynamic and rigid rod devices.

Recently, numerous types of posterior dynamic stabilization (PDS) devices have been introduced as an alternative to the fusion devices for the surgical treatment of degenerative lumbar spine. It is hypothesized that the use of 'compliant' materials such as Nitinol (Ni-Ti alloy, elastic modulus = 75 GPa) or polyether-etherketone (PEEK, elastic modulus = 3.2 GPa) in PDS can restore stability of the lumbar spine without adverse stress-shielding effects that have often been found with 'rigid' fusion devices made of 'rigid' Ti alloys (elastic modulus = 114 GPa). Previous studies have shown that suitably designed PDS devices made of more compliant material may be able to help retain kinematic behavior of the normal spine with optimal load sharing between the anterior and posterior spinal elements. However, only a few studies on their biomechanical efficacies are available. In this study, we conducted a finite-element (FE) study to investigate changes in load-sharing characteristics of PDS devices. The implanted models were constructed after modifying the previously validated intact model of L3-4 spine. Posterior lumbar fusion with three different types of pedicle screw systems was simulated: a conventional rigid fixation system (Ti6Al4V, Phi = 6.0 mm) and two kinds of PDS devices (one with Nitinol rod with a three-coiled turn manner, Phi = 4.0 mm; the other with PEEK rod with a uniform cylindrical shape, Phi = 6.0 mm). To simulate the load on the lumbar spine in a neutral posture, an axial compressive load (400 N) was applied. Subsequently, the changes in load-sharing characteristics and stresses were investigated. When the compressive load was applied on the implanted models (Nitinol rod, PEEK rod, Ti-alloy rod), the predicted axial compressive loads transmitted through the devices were 141.8 N, 109.8 N and 266.8 N, respectively. Axial forces across the PDS devices (Nitinol rod, PEEK rod) and rigid system (Ti-alloy rod) with facet joints were predicted to take over 41%, 33% and 71% of the applied compression load, respectively. Our results confirmed the hypothesis on the PDS devices by showing the substantial reduction in stress-shielding characteristics. Higher axial load was noted across the anterior structure with the PDS devices, which could slow the degeneration process of bony structures and lower the possibility of implant failure.

Growth dynamics of self-assembled monolayers in dip-pen nanolithography.

Using molecular dynamics simulations, we studied the growth mechanism of self-assembled monolayers in dip-pen nanolithography. A molecule dropping from the tip kicks out a molecule sitting on the substrate, and the displaced molecule in turn kicks out a molecule next to it. This kicking propagates and finally stops when it hits the periphery of the monolayer. This monolayer growth is faster than predicted from the previous diffusion theory. Increasing the molecule-substrate binding strength enhances the molecular deposition rate and makes the monolayer well-ordered.