A Poisson–Boltzmann solver on irregular domains with Neumann or Robin boundary conditions on non-graded adaptive grid

We introduce a second-order solver for the Poisson–Boltzmann equation in arbitrary geometry in two and three spatial dimensions. The method differs from existing methods solving the Poisson–Boltzmann equation in the two following ways: first, non-graded Quadtree (in two spatial dimensions) and Octree (in three spatial dimensions) grid structures are used; Second, Neumann or Robin boundary conditions are enforced at the irregular domain’s boundary. The irregular domain is described implicitly and the grid needs not to conform to the domain’s boundary, which makes grid generation straightforward and robust. The linear system is symmetric, positive definite in the case where the grid is uniform, nonsymmetric otherwise. In this case, the resulting matrix is an M-matrix, thus the linear system is invertible. Convergence examples are given in both two and three spatial dimensions and demonstrate that the solution is second-order accurate and that Quadtree/Octree grid structures save a significant amount of computational power at no sacrifice in accuracy.     

Vocal tract changes caused by phonation into a tube: a case study using computer tomography and finite-element modeling

Phonation into a glass tube is a voice training and therapy method that leads to beneficial effects in voice production. It has not been known, however, what changes occur in the vocal tract during and after the phonation into a tube. This pilot study examined the vocal tract shape in a female subject before, during, and after phonation into a tube using computer tomography (CT). Three-dimensional finite-element models (FEMs) of the vocal tract were derived from the CT images and used to study changes in vocal tract input impedance. When phonating on vowel [a:] the data showed tightened velopharyngeal closure and enlarged cross-sectional areas of the oropharyngeal and oral cavities during and after the tube-phonation. FEM calculations revealed an increased input inertance of the vocal tract and an increased acoustic energy radiated out of the vocal tract after the tube-phonation. The results indicate that the phonation into a tube causes changes in the vocal tract which remain also when the tube is removed. These effects may help improving voice production in patients and voice professionals.     

Sharp fronts in attracting-adatom monolayers

The problem of pattern formation by adsorbates undergoing attractive lateral interactions, is described by a parabolic integrodifferential equation having the scaled inverse temperature ? and the scaled pressure α of the vapor phase as parameters. A coexistence region of high- and low-coverage stable homogeneous states has been reported in the (?, α) plane. In the small interaction-range limit an effective diffusion coefficient can be defined, which becomes however negative for a coverage range in between the stable homogeneous ones. A novel free-energy-like Lyapunov functional is found here for this problem. When evaluated on the homogeneous states, it leads to a Maxwell-like construction which selects essentially the same value α(?) as the originally posited zero front-velocity condition. Moreover, its value on static fronts at this particular α(?) coincides with those of the homogeneous states. This article is dedicated to Prof. Helmut Brand with occasion of his 60th birthday.     

On the Photophysical Properties of New Luminol Derivatives and their Synthetic Phthalimide Precursors

The photophysical properties of a series of structurally related 4-aminophthalimides and the corresponding 5-aminophthalic hydrazides (luminols) are reported. Absorption, steady-state, and time-resolved fluorescence spectra of luminols exhibited substitution, solvent, and pH dependence. Singlet lifetimes have been determined by time-resolved laser flash spectroscopy. UV spectra in gas phase and DMSO solution were calculated by TD-DFT which revealed the existence of two low-energy excited singlet states with strong pH-sensitivity.     

Anomalies in the Fermi surface and band dispersion of quasi-one-dimensional CuO chains in the high-temperature superconductor YBa2Cu4O8

We have investigated the electronic states in quasi-one-dimensional CuO chains by microprobe angle resolved photoemission spectroscopy. We find that the quasiparticle Fermi surface consists of six disconnected segments, consistent with recent theoretical calculations that predict the formation of narrow, elongated Fermi surface pockets for coupled CuO chains. In addition, we find a strong renormalization effect with a significant kink structure in the band dispersion. The properties of this latter effect [energy scale (～40 meV), temperature dependence, and behavior with Zn-doping] are identical to those of the bosonic mode observed in CuO2 planes of high-temperature superconductors, indicating they have a common origin.     

First high-resolution analysis of the 4ν1+ν3 band of nitrogen dioxide near 1.5 μm

The high-resolution absorption spectrum of the 4ν₁+ν₃ band of the ¹⁴N¹⁶O₂ molecule was recorded by CW-Cavity Ring Down Spectroscopy between 6575 and 6700 cm⁻¹. The assignments involve energy levels of the (4,0,1) vibrational state with rotational quantum numbers up to K_a=8 and N=48. A large majority of the spin-rotation energy levels were reproduced within their experimental uncertainty using a theoretical model which takes explicitly into account the Coriolis interactions between the spin-rotational levels of the (4,0,1) vibrational state and those of the (4,2,0) and of (0,9,0) dark states, the anharmonic interactions between the (4,2,0) and (0,9,0) states together with the electron spin-rotation resonances within the (4,0,1), (4,2,0) and (0,9,0) states. Precise vibrational energies, rotational, spin-rotational, and coupling constants were determined for the {(4,2,0), (0,9,0), (4,0,1)} triad of interacting states. Using these parameters and the value of the transition dipole-moment operator determined from a fit of a selection of experimental line intensities, the synthetic spectrum of the 4ν₁+ν₃ band was generated and is provided as Supplementary Material.     

Hydrogen adsorption on palladium and palladium hydride at 1 bar

The dissociative sticking probability for H₂ on Pd films supported on sputtered Highly Ordered Pyrolytic Graphite (HOPG) has been derived from measurements of the rate of the H–D exchange reaction at 1 bar. The sticking probability for H₂, S, is higher on Pd hydride than on Pd (a factor of 1.4 at 140 °C), but the apparent desorption energy derived from S is the same on Pd and Pd hydride within the uncertainty of the experiment. Density Functional Theory (DFT) calculations for the (1 1 1) surfaces of Pd and Pd hydride show that, at a surface H coverage of a full mono layer, H binds less strongly to Pd hydride than to Pd. The activation barrier for desorption at a H coverage of one mono layer is slightly lower on Pd hydride, whereas the activation energy for adsorption is similar on Pd and Pd hydride. It is concluded that the higher sticking probability on Pd hydride is most likely caused by a slightly lower equilibrium coverage of H, which is a consequence of the lower heat of adsorption for H on Pd hydride.     

Superfluid density in a two-dimensional model of supersolid

We study in 2-dimensions the superfluid density of periodically modulated states in the framework of the mean-field Gross-Pitaevskiǐ model of a quantum solid. We obtain a full agreement for the superfluid fraction between a semi-theoretical approach and direct numerical simulations. As in 1-dimension, the superfluid density decreases exponentially with the amplitude of the particle interaction. We discuss the case when defects are present in this modulated structure. In the case of isolated defects (e.g. dislocations) the superfluid density only shows small changes. Finally, we report an increase of the superfluid fraction up to 50% in the case of extended macroscopical defects. We show also that this excess of superfluid fraction depends on the length of the complex network of grain boundaries in the system.