Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set

The COSMO-RS method has been used for the prediction of free energies of hydration on a dataset of 47 complex multifunctional compounds considered in the SAMPL4 challenge. Straight application of the COSMOtherm software with the parameterization C21_0108 yields a predictive accuracy of 1.46 kcal/mol root mean square error overall and 1.18 kcal/mol if a single dominant outlier is removed.     

Frequency veering and mode degeneration of a rectangular disc

In typical applications as ultrasonic welding horns, the oscillators are designed to be driven in the longitudinal mode. Modal interactions occur at critical aspect ratios, resulting in a poor uniformity of the output surface and assessing the geometry as critical. In this contribution, a method is presented for a simple rectangular disc how to eliminate the modal interaction and decouple the longitudinal mode from other modes. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Polynomial shape functions on the logarithmic space: the LogFE method

We extend the Logarithmic finite element method, a novel finite element approach for solving boundary-value problems proposed in [1], to a complete set of degrees of freedom, i.e. translational and rotational degrees of freedom in three dimensions. In contrast to the standard Ritz-Galerkin formulation, the shape functions are given on the logarithmic space of the deformation function. Unlike existing formulations based on Lie groups, they may include polynomial functions of arbitrary degree. The method focuses on reducing the low-frequency components in the error, while minimizing spurious high-frequency deformations, a characteristic that is particularly advantageous in the context of a multigrid algorithm, in which the method may be used to construct an approximation for the coarse grid. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Coupling atomistic and continuum models with nodes having translational and rotational degrees of freedom

This paper deals with the coupling of atomistic simulations and nodes having translational and rotational degrees of freedom (dof). Especially the (non-)occurrence of boundary effects is a main issue of the following remarks. The presented approach is formulated within the finite element method and can be the groundwork for multiscale simulations, when coupled with continuum models. In particular, atomistic models can be coupled with continuum ones having translational and rotational dofs like beams and shells. After the introduction of the main ideas of the approach, it is applied to an atomistic chain. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Dynamic photoluminescence lifetime imaging for the characterisation of silicon wafers

We present a fast and calibration‐free carrier lifetime imaging technique based on photoluminescence (PL) measurements using an InGaAs camera for the examination of crystalline silicon wafers. The carrier lifetime is determined from the time dependent luminescence emission after optical excitation. A ratio, including four PL images acquired at different times during the modulated excitation, is calculated and found to depend only on the camera integration time and the effective carrier lifetime. Therefore, the carrier lifetime is unambiguously determined by this ratio without knowing any additional wafer parameter. We demonstrate the applicability of the dynamic PL technique to multicrystalline silicon wafers. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Source level reduction and sonar beam aiming in landing big brown bats (Eptesicus fuscus)

Reduction of echolocation call source levels in bats has previously been studied using set-ups with one microphone. By using a 16 microphone array, sound pressure level (SPL) variations, possibly caused by the scanning movements of the bat, can be excluded and the sonar beam aiming can be studied. During the last two meters of approach flights to a landing platform in a large flight room, five big brown bats aimed sonar beams at the landing site and reduced the source level on average by 7 dB per halving of distance. Considerable variation was found among the five individuals in the amount of source level reduction ranging from 4 to 9 dB per halving of distance. These results are discussed with respect to automatic gain control and intensity compensation and the combination of the two effects. It is argued that the two effects together do not lead to a stable echo level at the cochlea. This excludes a tightly coupled closed loop feed back control system as an explanation for the observed reduction of signal SPL in landing big brown bats.     

Modelling of sound propagation to three-dimensional urban courtyards using the extended fourier PSTD method

Noise from road traffic propagates to acoustically shielded areas as roadside courtyard by multiple reflection and diffraction paths in a complex three-dimensional (3D) environment. The computation of noise levels and assessment of candidate noise mitigation measures for these areas has up to now been based upon two-dimensional (2D) geometrical assumptions. Here, a recently developed efficient wave-based method, the extended Fourier pseudospectral time-domain (PSTD) method, is used to investigate the necessity of a 3D model. For frequencies up to 500 Hz and low traffic velocities of 30 km/h and 50 km/h, a road traffic noise configuration of an urban street canyon with or without cross streets and a closed roadside courtyard is compared to the 2D configuration as studied previously. It can be concluded that the contribution of distant sources is overpredicted by the 2D configuration. As noise mitigation measures, additional façade absorption, façade screens and roof screens have been studied. Results show that the 2D configuration underpredicts the effect of façade mitigation measures, by maximum 1.5 dB(A) for the absorption case and 4.4 dB(A) for the screens case. The effect of roof screens is overpredicted up to 1.7 dB(A). Given these deviations and the found deviations between the 3D configurations of street canyon with and without cross streets, the need for a 3D model can be concluded to be strongly configuration dependent. The 3D model is finally used to investigate the effect of a façade opening to the courtyard, which could lead to up to 10 dB(A) higher noise levels as compared to the noise propagating over the roof level and may prohibit the use of these courtyards as quiet areas. Absorption in the façade opening can significantly limit this negative effect.     

Stable Robin solid wall boundary conditions for the Navier–Stokes equations

In this paper we prove stability of Robin solid wall boundary conditions for the compressible Navier–Stokes equations. Applications include the no-slip boundary conditions with prescribed temperature or temperature gradient and the first order slip-flow boundary conditions. The formulation is uniform and the transitions between different boundary conditions are done by a change of parameters. We give different sharp energy estimates depending on the choice of parameters.     

Artificial atoms can do more than atoms: deterministic single photon subtraction from arbitrary light fields

We study the interplay of photons interacting with an artificial atom in the presence of a controlled dephasing. Such artificial atoms consisting of several independent scatterers can exhibit remarkable properties superior to single atoms with a prominent example being a superatom based on Rydberg blockade. We demonstrate that the induced dephasing allows for the controlled absorption of a single photon from an arbitrary incoming probe field. This unique tool in photon-matter interaction opens a way for building novel quantum devices, and several potential applications such as a single photon transistor, high fidelity n-photon counters, or the creation of nonclassical states of light by photon subtraction are presented.     

Stress clamp experiments on multicellular tumor spheroids

The precise role of the microenvironment on tumor growth is poorly understood. Whereas the tumor is in constant competition with the surrounding tissue, little is known about the mechanics of this interaction. Using a novel experimental procedure, we study quantitatively the effect of an applied mechanical stress on the long-term growth of a spheroid cell aggregate. We observe that a stress of 10 kPa is sufficient to drastically reduce growth by inhibition of cell proliferation mainly in the core of the spheroid. We compare the results to a simple numerical model developed to describe the role of mechanics in cancer progression.