High sensitivity gas spectroscopy of porous, highly scattering solids

We present minimalistic and cost-efficient instrumentation employing tunable diode laser gas spectroscopy for the characterization of porous and highly scattering solids. The sensitivity reaches 3 x 10(-6) (absorption fraction), and the improvement with respect to previous work in this field is a factor of 10. We also provide the first characterization of the interference phenomenon encountered in high-resolution spectroscopy of turbid samples. Revealing that severe optical interference originates from the samples, we discuss important implications for system design. In addition, we introduce tracking coils and sample rotation as new and efficient tools for interference suppression. The great value of the approach is illustrated in an application addressing structural properties of pharmaceutical materials.     

Beta-decay of 71Co and 73Co

A decay spectroscopy study of the neutron-rich cobalt isotopes has been performed using fragmentation of a ⁸⁶Kr³⁶⁺ beam and the new LISE2000 spectrometer at GANIL. For ⁷¹Co and ⁷³Co, the -delayed radiation has been observed for the first time, and the half-lives were found to be 79(5) ms and 41(4) ms, respectively. Features of the decay are discussed qualitatively in terms of nuclear models.     

Systematic parametric investigation on the CVD process of polysiloxane nano- and microstructures

Amorphous polysiloxane nano- and microstructures with different shapes can be synthesized from trifunctional organosilane precursors. In the present study, various polysiloxane nano- and microstructures have been produced via a chemical vapor deposition process using ethyltrichlorosilane as precursor. The structure formation and shape are the result of a delicate interplay between temperature, absolute amount of water, and relative humidity. The impact of these reaction parameters during a chemical vapor deposition process has been examined. Experiments have been performed to find a correlation between the reaction conditions and the final shape. Scanning electron microscopy data show that different structures like polysiloxane microrings, microrods, sprouts, nanofilaments, and mixtures of them can be synthesized depending on the reaction conditions. Furthermore, the in-depth comparison of the nanofilament diameters illustrates the dominating influence of relative humidity on structure formation. There is a general trend that at a higher value of relative humidity, structures with a larger diameter are formed independent from the temperature. Here, we clearly differentiate between relative humidity as major and absolute amount of water and temperature as minor important adjusting screws defining the thickness and shape of the resulting nano- and microstructures. Based on these observations, we proof the mechanism of the initial step of structure formation. It is shown that nano- and micro-sized water droplets formed on the substrate surface are likely to act as starting points for structure formation. All results described here strongly confirm the recently published droplet assisted growth and shaping mechanism.     

Nonconjugated Hydrocarbons as Rigid-Linear Motifs: Isosteres for Material Sciences and Bioorganic and Medicinal Chemistry

Nonconjugated hydrocarbons, like bicyclo[1.1.1]pentane, bicyclo[2.2.2]octane, triptycene, and cubane are a unique class of rigid linkers. Due to their similarity in size and shape they are useful mimics of classic benzene moieties in drugs, so-called bioisosteres. Moreover, they also fulfill an important role in material sciences as linear linkers, in order to arrange various functionalities in a defined spatial manner. In this Review article, recent developments and usages of these special, rectilinear systems are discussed. Furthermore, we focus on covalently linked, nonconjugated linear arrangements and discuss the physical and chemical properties and differences of individual linkers, as well as their application in material and medicinal sciences.     

Robust Atomistic Modeling of Materials,Organometallic, and Biochemical Systems

Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal-organic frameworks or biological macromolecules involve complex architectures and a large variety of elements. Yet, a general and broadly applicable theoretical method to describe the structures and interactions of molecules beyond the 1000-atom size regime semi-quantitatively is not self-evident. For this purpose, a generic force field named GFN-FF is presented, which is completely newly developed to enable fast structure optimizations and molecular-dynamics simulations for basically any chemical structure consisting of elements up to radon. The freely available computer program requires only starting coordinates and elemental composition as input from which, fully automatically, all potential-energy terms are constructed. GFN-FF outperforms other force fields in terms of generality and accuracy, approaching the performance of much more elaborate quantum-mechanical methods in many cases.     

A scaling property in critical spectra of discrete systems

Power spectra of discrete dynamical systems at the threshold of chaos contain line series obeying S_ω ∞ ω$\text{μ}$ for small ω. We explain $\text{μ}$ in terms of the Feigenbaum rescaling parameter α. Another parameter β related to the noise strength of states of periodic chaos and recently numerically determined by Huberman and Zisook is related to α as well.     

Relativistic mean-field parametrization of effective interaction in nuclear matter

The results of the modern relativistic Dirac-Brueckner calculations of nuclear matter are parametrized in terms of the relativistic- mean-field theory with scalar and vector nonlinear selfinteractions. It is shown that the inclusion of the isoscalar vector-meson quartic selfinteraction is essential for obtaining a proper density dependence of the vector potential in the mean-field model. The obtained mean-field parameters represent a simple parametrization of effective interaction in nuclear matter. This interaction may be used in the mean-field studies of the structure of finite nuclei without the introduction of additional free parameters.This work was supported in part by the Grant Agency of the Slovak Academy of Sciences under Grant No. GA SAV-517/1991.     

The Construction of cubature rules for multivariate highly oscillatory integrals

We present an efficient approach to evaluate multivariate highly oscillatory integrals on piecewise analytic integration domains. Cubature rules are developed that only require the evaluation of the integrand and its derivatives in a limited set of points. A general method is presented to identify these points and to compute the weights of the corresponding rule.

The accuracy of the constructed rules increases with increasing frequency of the integrand. For a fixed frequency, the accuracy can be improved by incorporating more derivatives of the integrand. The results are illustrated numerically for Fourier integrals on a circle and on the unit ball, and for more general oscillators on a rectangular domain.