A hybrid particle-continuum resolution method and its application to a homopolymer solution

We discuss in detail a recently proposed hybrid particle-continuum scheme for complex fluids and evaluate it at the example of a confined homopolymer solution in slit geometry. The hybrid scheme treats polymer chains near the impenetrable walls as particles keeping the configuration details, and chains in the bulk region as continuous density fields. Polymers can switch resolutions on the fly, controlled by an inhomogeneous tuning function. By properly choosing the tuning function, the representation of the system can be adjusted to reach an optimal balance between physical accuracy and computational efficiency. The hybrid simulation reproduces the results of a reference particle simulation and is significantly faster (about a factor of 3.5 in our application example).     

Cover Feature: How Many O-Donor Groups in Enterobactin Does It Take to Bind a Metal Cation? (Chem. Eur. J. 28/2019)

The E. coli siderophore enterobactin, the strongest Fe^III chelator known to date, forms hexacoordinate complexes with Si^IV, Ge^IV, and Ti^IV. Synthetic protocols have been developed to prepare non-symmetric enterobactin analogues with varying denticities. Various benzoic acid residues were coupled to the macrocyclic lactone to afford a diverse library of ligands. These enterobactin analogues were bound to Si^IV, Ge^IV, and Ti^IV, and the complexes were investigated through experimental and computational techniques. The binding behavior of the synthesized chelators enabled assessment of the contribution of each of the phenolic hydroxy groups in enterobactin to metal-ion complexation. It was found that at least four O-donors are needed for enterobactin derivatives to act as metal binders. Density functional theory calculations indicate that the strong binding behavior of enterobactin can be ascribed to a diminished translational entropy penalty, a common feature of the chelate effect, coupled with the structural arrangement of the three catechol moieties, which allows the triseryl base to be installed without distorting the preferred local metal-binding geometry of the catecholate ligands.     

Simultaneous EEG and fMRI in the macaque monkey at 4.7 Tesla

Simultaneous electroencephalography (EEG)/functional magnetic resonance imaging (fMRI) acquisition can identify the brain networks involved in generating specific EEG patterns. Yet, the combination of these methodologies is hampered by strong artifacts that arise due to electromagnetic interference during magnetic resonance (MR) image acquisition. Here, we report corrections of the gradient-induced artifact in phantom measurements and in experiments with an awake behaving macaque monkey during fMRI acquisition at a magnetic field strength of 4.7 T. Ninety-one percent of the amplitude of a 10 microV, 10 Hz phantom signal could successfully be recovered without phase distortions. Using this method, we were able to extract the monkey EEG from scalp recordings obtained during MR image acquisition. Visual evoked potentials could also be reliably identified. In conclusion, simultaneous EEG/fMRI acquisition is feasible in the macaque monkey preparation at 4.7 T and holds promise for investigating the neural processes that give rise to particular EEG patterns.     

A test of the fish bone optical model onα-16O scattering

The recently proposed fish bone optical model is tested on0α-¹⁶ O scattering. Using a microscopic interaction similar to that of resonating group calculations the characteristic rotational bands in²⁰Ne as well as the gross structure of the elastic differential cross section are reproduced. It is shown that the fish bone optical model can be extended by inclusion of a phenomenological imaginary part. A numerical comparison with the corresponding double folding model and with the Saito model confirms the theoretical prediction that the fish bone optical model is a further step towards inclusion of the effect of the Pauli principle in the optical model.     

Electromagnetic low-energy constants in χPT

We investigate three-flavour chiral perturbation theory including virtual photons in the limit in which the strange quark mass is much larger than the external momenta and the up and down quark masses, and where the external fields are those of two-flavour chiral perturbation theory. In particular, we work out the strange quark mass dependence of the electromagnetic two-flavour low-energy constants C and k_i. We expect that these relations will be useful for a more precise determination of the electromagnetic low-energy constants. PACS 11.30.Rd; 12.39.Fe; 13.40.Dk; 13.40.Ks     

Hydrogen interaction with EUVL-relevant optical materials

Mo/Si multilayer mirrors were exposed to deuterium ions with well-defined energies in order to gain insight into the effects of Extreme UV light driven plasma generation on reflective elements in commercial lithography equipment. Post-irradiation analysis by Rutherford Backscattering Spectrometry showed erosion of both Mo and Si layers for the highest energy 50 eV/D and exposure time 5.4 × 10⁴ s. Nuclear Reaction Analysis revealed detectable deuterium retention for energies ⩾25 eV/D. Surface analysis by X-ray Photoelectron Spectroscopy showed erosion of the first Si layer for energies ⩾5 eV/D. Inferences on the spatial distribution of trapped deuterium are made on the basis of available data regarding deuterium retention in the materials in question.     

Multiwavelength Q-switched CO2 laser with continuous discharge

A low-pressure (20 mbar) CO₂ laser allows to extract pulses at several selected wavelengths simultaneously from the same active medium. We demonstrated this, using an industrial laser modified by a Q-switch and a resonator with two branches. In one branch the wavelengths are spatially separated, whereas in the other they oscillate in one common transverse mode. We designed a multi-wavelength resonator which requires a single additional reflector compared to usual laser cavities. It provided tunable oscillation at six wavelength simultaneously.