Height and roughness distributions in thin films with Kardar-Parisi-Zhang scaling

We study height and roughness distributions of films grown with discrete Kardar-Parisi-Zhang (KPZ) models in a small time regime which is expected to parallel the typical experimental conditions. Those distributions are measured with square windows of sizes 8 ? r ? 128 gliding through a much larger surface. Results for models with weak finite-size corrections indicate that the absolute value of the skewness and the value of the kurtosis of height distributions converge to 0.2 ? ∣S∣ ? 0.3 and 0 ? Q ? 0.5, respectively. Despite the low accuracy of these results, they give additional support to a recent claim of KPZ scaling in oligomer films. However, there are significant finite-size effects in the scaled height distributions of models with large local slopes, such as ballistic deposition, which suggests that comparison of height distributions must not be used to rule out KPZ scaling. On the other hand, roughness distributions of the same models show good data collapse, with negligible dependence on time and window size. The estimates of skewness and kurtosis for roughness distributions are 1.7 ? S ? 2 and 3 ? Q ? 7. A stretched exponential tail was found, which seems to be a particular feature of KPZ systems in 2 + 1 dimensions. Moreover, the KPZ roughness distributions cannot be fitted by those of 1/f^α noise. This study suggests that the roughness distribution is the best option to test KPZ scaling in the growth regime, and provides quantitative data for future comparison with other models or experiments.     

Growth kinetics of metastable (3 3 1) nanofacet on Au and Pt(1 1 0) surfaces

A theoretical epitaxial growth model with realistic barriers for surface diffusion is investigated by means of kinetic Monte Carlo simulations to study the growth modes of metastable (3 3 1) nanofacets on Au and Pt(1 1 0) surfaces. The results show that under experimental atomic fluxes, the (3 3 1) nanofacets grow by 2D nucleation at low temperature in the submonolayer regime. A metastable growth phase diagram that can be useful to experimentalists is presented and looks similar to the one found for the stationary growth of the bcc(0 0 1) surface in the kinetic 6-vertex model.     

Atomistic modeling of segregation and bulk ordering in Ag-Au alloys

The bulk and surface properties of Ag-Au alloys, for the whole range of concentration and as a function of temperature, is studied by means of a simple modeling scheme using the Bozzolo-Ferrante-Smith method for alloys. Evidence for short-range order is found and explained, as well as its relationship with the experimentally observed segregation behavior.     

Theoretical and experimental time series analysis of an inductorless Chua’s circuit

In this paper we have analyzed the time series obtained from an experimental realization of an inductorless version of Chua’s circuit. We have also compared the experimental results with the results emerging by analysis of the time series obtained by numerical simulations of the respective model equations. Lyapunov exponent spectra, the Kaplan-Yorke dimension and phase-space diagrams were used to show the similarities between theoretical and experimental results. We were able to identify the effects of the operational amplifier simulated inductor internal resistance on the Chua’s circuit dynamics. Decreasing internal resistance for decreasing current through the circuit was responsible for the observed bifurcation route.     

Structural and electronic properties of lithium endohedral doped carbon nanocapsules

Endohedral lithium and lithium ion doped carbon nanocapsule (CNC) systems have been theoretically investigated by performing semi-empirical molecular orbital method at the level of PM3 (UHF and/or RHF) type quantum chemical treatment in order to explore the energetics and electronic structures. The geometries of the studied systems have been optimized and the molecular properties, energies, some selected molecular orbital eigenvalues and dipole moments of the studied capsules are reported. Molecular dynamics simulations have been also performed to study the structural properties and energetics of endohedral lithium and lithium ion doped CNCs.     

Molecular dynamics simulations of PNIPAM‐co‐PEGMA copolymer hydrophilic to hydrophobic transition in NaCl solution

Classical molecular dynamics simulations were carried out to investigate the hydrophilic to hydrophobic transition of PNIPAM‐co‐PEGMA close to its lower critical solution temperature (LCST) in 1 M NaCl solution. PNIPAM‐co‐PEGMA is a copolymer of poly(N‐isopropylacrylamide) (PNIPAM) and poly(ethylene glycol) methacrylate (PEGMA). The copolymer consists of 38 monomer units of NIPAM with two PEGMA chains attached to the PNIAPM backbone. The PNIPAM‐co‐PEGMA was observed to go through the hydrophilic?hydrophobic conformational change for simulations at temperature slightly above its LCST. Na⁺ ions were found to bind strongly and directly with amide O, even more strongly with the O atoms on PEGAMS chains, whereas Cl^? ions only exhibit weak interaction with the polymer. Significantly a novel caged stable metal‐organic complex involving a Na⁺ ion coordinated by six O atoms from the copolymer was observed after the PNIPAM‐co‐PEGMA copolymer went through conformational transition to form a hydrophobic folded structure. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011     

Effect of particle agglomeration and interphase on the glass transition temperature of polymer nanocomposites

In this article, we utilize finite element modeling to investigate the effect of nanoparticle agglomeration on the glass transition temperature of polymer nanocomposites. The case of an attractive interaction between polymer and nanofiller is considered for which an interphase domain of gradient properties is developed. This model utilizes representative volume elements that are created and analyzed with varying degrees of nanoparticle clustering and length scale of interphase domain. The viscoelastic properties of the composites are studied using a statistical approach to account for variations due to the random nature of the microstructure. Results show that a monotonic increase in nanofiller clustering not only results in the loss of interphase volume but also obstructs the formation of a percolating interphase network in the nanocomposite. The combined impacts lead to a remarkable decrease of T_g enhancement of clustering nanofillers in comparison with a well‐dispersed configuration. Our simulation results provide qualitative support for experimental observations that clustering observed at high nanofiller concentrations negatively impacts the effects of the nanofiller on overall properties. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011