On simplifying ‘incremental remap’–based transport schemes

The flux-form incremental remapping transport scheme introduced by Dukowicz and Baumgardner [1] converts the transport problem into a remapping problem. This involves identifying overlap areas between quadrilateral flux-areas and regular square grid cells which is non-trivial and leads to some algorithm complexity. In the simpler swept area approach (originally introduced by Hirt et al. [2]) the search for overlap areas is eliminated even if the flux-areas overlap several regular grid cells. The resulting simplified scheme leads to a much simpler and robust algorithm.     

Coupled-channel analysis for 20.4 MeV energy of p-<Superscript>64</Superscript>Zn inelastic scattering

In this study, a coupled-channel (CC) analysis of the elastic and the inelastic scattering of 20.4 MeV polarized protons from a ⁶⁴Zn target leading to the deformed 2⁺, 3−, 2₂⁺2_2^+ states was performed. The CC potential parameters and the deformation parameters of the excited states corresponding to the best fit to the experimental differential cross-sections and the analysing powers data were determined. For 2₂⁺2_2^+ excited state, a mixed type was used and a good fit to the data was provided. The CC calculation results were compared to the pure distorted wave Born approximation (DWBA) calculation results which were calculated using the new parameters. All calculations were conducted using the computer code ECIS06.     

Successive coordination of palladium(II)-ions and terpyridine-ligands to a pyridyl-terminated self-assembled monolayer on gold

The deposition of palladium on a novel, reversibly protonatable, pyridyl-terminated self-assembled monolayer on gold substrates has been studied by X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure spectroscopy (NEXAFS spectroscopy) and time of flight-secondary ion mass spectrometry (ToF-SIMS). For this purpose, 12-(pyridin-4-yl)dodecane-1-thiol, consisting of a surface-active head group, an unfunctionalized hydrocarbon backbone and a terminal pyridyl group, has been synthesized and deposited on gold surfaces. Coordination of Pd(II) ions to the pyridyl group was examined. Furthermore, a reversible protonation/deprotonation cycle has been applied, and the relation between protonation and the amount of complexed palladium was studied. Investigation of the SAM by angle-resolved NEXAFS spectroscopy revealed the aliphatic backbone to be preferentially upright oriented with the aromatic head group being not preferentially oriented. The palladium layer was further coordinated with a CF₃-labeled terpyridine ligand in order to prove the accessibility of the Pd(II) ions to further complexation and the platform useful for deposition of further layers toward a multi-layered system.     

Radiostability of Allantoin by Using Electron Spin Resonance Spectroscopy

The radiosterilization potential and dosimetric feature of allantoin were investigated through the molecular degradations produced after ultraviolet and gamma irradiation using electron spin resonance, infrared, and ultraviolet spectroscopies and thermal measurement techniques (differential thermal analysis and the glass transition temperature). Although ultraviolet-irradiated allantoin presents no electron spin resonance signal, gamma irradiation exhibited an electron spin resonance signal of triplet appearance. Room temperature and high-temperature line intensity and spectrum area data and their variations with applied microwave power, storage time, annealing time, annealing temperature, and applied radiation dose were analyzed by assuming the production of two different types of radicals having different spectroscopic and decay characteristics. Based on its relatively stable nature toward gamma and ultraviolet radiations, it was concluded that allantoin itself and the products containing it can be sterilized by gamma and/or ultraviolet radiations without creating a great loss in its beneficial effects in the allowed radiosterilization dose limits.     

光学特异材料的设计

In this contribution we review our latest achievements of combined experimental and theoretical studies to tailor the properties of optical metamaterials（MMs） at will. We give three examples of metamaterial designs that have been realized by means of electron-beam lithography and whose spectroscopic characteristics have been comprehensively investigated. In every case, our experiments are complemented by rigorous numer ical simulations. Particular emphasis is put on the significance of such tailored effective properties of optical MMs     

Schwarzian derivative as a proof of the chaotic behaviour

In recent years, a sufficient condition for determining chaotic behaviours of the non-linear systems has been characterized by the negative Schwarzian derivative (Hac?bekiro?lu et al, Nonlinear Anal.: Real World Appl. 10, 1270 (2009)). In this work, the Schwarzian derivative has been calculated for investigating the quantum chaotic transition points in the high-temperature superconducting frame of reference, which is known as a nonlinear dynamical system that displays some macroscopic quantum effects. In our previous works, two quantum chaotic transition points of the critical transition temperature, T _c, and paramagnetic Meissner transition temperature, T _PME, have been phenomenologically predicted for the mercury-based high-temperature superconductors (Onba?l? et al, Chaos, Solitons and Fractals 42, 1980 (2009); Aslan et al, J. Phys.: Conf. Ser. 153, 012002 (2009); Çataltepe, Superconductor (Sciyo Company, India, 2010)). The T _c, at which the one-dimensional global gauge symmetry is spontaneously broken, refers to the second-order phase transition, whereas the T _PME, at which time reversal symmetry is broken, indicates the change in the direction of orbital current in the system (Onba?l? et al, Chaos, Solitons and Fractals 42, 1980 (2009)). In this context, the chaotic behaviour of the mercury-based high-temperature superconductors has been investigated by means of the Schwarzian derivative of the magnetic moment versus temperature. In all calculations, the Schwarzian derivatives have been found to be negative at both T _c and T _PME which are in agreement with the chaotic behaviour of the system.     

Structural phase transitions in ‘hcp’ C70 single-crystals

The thermal expansion of vapor-grownC ₇₀ single crystals ahs been investigated using high-resolution capacitance dilatometry from 5–380 K. Measurements were made both parallel and perpendicular to the hexagonalc-axis. Three first-order phase transitions which we associate with the consecutive disordering of theC ₇₀ molecules are observed upon heating at 280 K (long-axis spinning), 300 K (long-axis precession) and 355 K (quasi-free rotation), respectively. The highest-temperature transition exhibits a very large (50 K) thermal hysteresis. Powder and single-crystal X-ray diffraction show that the crystals are predominantly hexagonal-close-packed (HCP) with an idealc/a1.63 above 360 K andc/a1.84 at 295 K.     

DFT study and quantitative detection by surface‐enhanced Raman scattering (SERS) of ethyl carbamate

Ethyl carbamate (EC), a potentially toxic compound, is found in alcoholic beverages and fermented foodstuff. A combined experimental and theoretical study of Raman on EC is reported in this work for the first time. The Raman bands observed for EC in solid phase are characteristic for the carbonyl group, C―C, C―H and N―H stretching and deformation vibrations. These spectral features coupled with a pKa study allowed establishing the neutral species of EC present in the aqueous solutions experimentally tested at different concentrations. In addition, by performing a density functional theory study in the gas phase, the calculated geometry, the harmonic vibrational modes, and the Raman scattering activities of EC were found to be in good agreement with our experimental data and helped establish the surface‐enhanced Raman scattering (SERS) behavior and EC adsorption geometry on the silver surfaces. The Raman peak at 1006 cm⁻¹, assigned to the υ_s(CC) + ω(CH) modes, the strongest and best reproducible peak in the SERS spectra, was used for a quantitative evaluation of EC. The limit of detection, which corresponds to a signal‐to‐noise ratio equal to 3, was found to be 2 × 10⁻⁷ M (17.8 µg l⁻¹). SERS spectra obtained by using hydroxylamine hydrochloride‐reduced silver nanoparticles provide a fast and reproducible qualitative and quantitative determination of EC in aqueous solution. Copyright © 2013 John Wiley & Sons, Ltd.